PubChemLite - Dtxsid5064544 (C29H29N5O2S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNS(=O)(=O)C1=C(C=CC(=C1)N2N=C3C=CC4=CC=CC=C4C3=N2)C=CC5=CC=CC=C5

InChI

InChI=1S/C29H29N5O2S/c1-33(2)20-8-19-30-37(35,36)28-21-25(17-15-24(28)14-13-22-9-4-3-5-10-22)34-31-27-18-16-23-11-6-7-12-26(23)29(27)32-34/h3-7,9-18,21,30H,8,19-20H2,1-2H3

InChIKey

NCAUVDFTNUOZEZ-UHFFFAOYSA-N

Compound name

5-benzo[e]benzotriazol-2-yl-N-[3-(dimethylamino)propyl]-2-(2-phenylethenyl)benzenesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	512.21148	225.3
[M+Na]+	534.19342	233.0
[M-H]-	510.19692	234.2
[M+NH4]+	529.23802	231.5
[M+K]+	550.16736	224.7
[M+H-H2O]+	494.20146	213.8
[M+HCOO]-	556.20240	240.2
[M+CH3COO]-	570.21805	232.4
[M+Na-2H]-	532.17887	229.5
[M]+	511.20365	231.5
[M]-	511.20475	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.21148

225.3

[M+Na]+

534.19342

233.0

[M-H]-

510.19692

234.2

[M+NH4]+

529.23802

231.5

[M+K]+

550.16736

224.7

[M+H-H2O]+

494.20146

213.8

[M+HCOO]-

556.20240

240.2

[M+CH3COO]-

570.21805

232.4

[M+Na-2H]-

532.17887

229.5

[M]+

511.20365

231.5

[M]-

511.20475

231.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dtxsid5064544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe