CID 499331

Nsc670720

Structural Information

Molecular Formula
C18H16N6
SMILES
CC1=NC2=CC=CC=C2N=C(C1N=NC3=NC4=CC=CC=C4N3)C
InChI
InChI=1S/C18H16N6/c1-11-17(12(2)20-14-8-4-3-7-13(14)19-11)23-24-18-21-15-9-5-6-10-16(15)22-18/h3-10,17H,1-2H3,(H,21,22)
InChIKey
UCSBGOVZNNXDSP-UHFFFAOYSA-N
Compound name
1H-benzimidazol-2-yl-(2,4-dimethyl-3H-1,5-benzodiazepin-3-yl)diazene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.14365 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.15093 177.7
[M+Na]+ 339.13287 188.8
[M-H]- 315.13637 185.1
[M+NH4]+ 334.17747 190.6
[M+K]+ 355.10681 185.9
[M+H-H2O]+ 299.14091 166.2
[M+HCOO]- 361.14185 200.2
[M+CH3COO]- 375.15750 188.8
[M+Na-2H]- 337.11832 185.6
[M]+ 316.14310 178.3
[M]- 316.14420 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.