PubChemLite - Nsc639231 (C22H29N9)

Structural Information

Molecular Formula

SMILES

CC1=NN=NN1C2C(CC3C2(CCC4C3CCC5=CC6=NN=NN6CCC45C)C)C#N

InChI

InChI=1S/C22H29N9/c1-13-24-26-29-31(13)20-14(12-23)10-18-16-5-4-15-11-19-25-27-28-30(19)9-8-21(15,2)17(16)6-7-22(18,20)3/h11,14,16-18,20H,4-10H2,1-3H3

InChIKey

BXBNISCITARXPR-UHFFFAOYSA-N

Compound name

1,5-dimethyl-6-(5-methyltetrazol-1-yl)-16,17,18,19-tetrazapentacyclo[11.8.0.02,10.05,9.015,19]henicosa-13,15,17-triene-7-carbonitrile

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]+	420.26186	189.4
[M+Na]+	442.24380	201.8
[M-H]-	418.24730	189.3
[M+NH4]+	437.28840	199.2
[M+K]+	458.21774	189.9
[M+H-H2O]+	402.25184	166.6
[M+HCOO]-	464.25278	192.8
[M+CH3COO]-	478.26843	194.4
[M+Na-2H]-	440.22925	185.7
[M]+	419.25403	181.3
[M]-	419.25513	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.26186

189.4

[M+Na]+

442.24380

201.8

[M-H]-

418.24730

189.3

[M+NH4]+

437.28840

199.2

[M+K]+

458.21774

189.9

[M+H-H2O]+

402.25184

166.6

[M+HCOO]-

464.25278

192.8

[M+CH3COO]-

478.26843

194.4

[M+Na-2H]-

440.22925

185.7

[M]+

419.25403

181.3

[M]-

419.25513

181.3

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

Nsc639231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe