PubChemLite - 88701-70-6 (C23H24Cl2N6O)

Structural Information

Molecular Formula

SMILES

COCCN1CCN(CC1)C2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H24Cl2N6O/c1-32-13-12-29-8-10-30(11-9-29)23-28-27-21-15-26-22(17-4-2-3-5-19(17)25)18-14-16(24)6-7-20(18)31(21)23/h2-7,14H,8-13,15H2,1H3

InChIKey

NXDSQZOKULBPKR-UHFFFAOYSA-N

Compound name

8-chloro-6-(2-chlorophenyl)-1-[4-(2-methoxyethyl)piperazin-1-yl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

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]+	471.14613	211.2
[M+Na]+	493.12807	221.9
[M-H]-	469.13157	214.4
[M+NH4]+	488.17267	216.2
[M+K]+	509.10201	216.4
[M+H-H2O]+	453.13611	194.2
[M+HCOO]-	515.13705	212.4
[M+CH3COO]-	529.15270	217.0
[M+Na-2H]-	491.11352	210.1
[M]+	470.13830	211.1
[M]-	470.13940	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14613

211.2

[M+Na]+

493.12807

221.9

[M-H]-

469.13157

214.4

[M+NH4]+

488.17267

216.2

[M+K]+

509.10201

216.4

[M+H-H2O]+

453.13611

194.2

[M+HCOO]-

515.13705

212.4

[M+CH3COO]-

529.15270

217.0

[M+Na-2H]-

491.11352

210.1

[M]+

470.13830

211.1

[M]-

470.13940

211.1

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

88701-70-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe