CID 6481610

2-[2-(benzotriazol-1-ylmethyl)-5-nitro-benzimidazol-1-yl]ethyl-trimethyl-ammonium

Structural Information

Molecular Formula
C19H22N7O2
SMILES
C[N+](C)(C)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C19H22N7O2/c1-26(2,3)11-10-23-17-9-8-14(25(27)28)12-16(17)20-19(23)13-24-18-7-5-4-6-15(18)21-22-24/h4-9,12H,10-11,13H2,1-3H3/q+1
InChIKey
HZNGJCDHLNGCTH-UHFFFAOYSA-N
Compound name
2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1835 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19078 190.3
[M+Na]+ 403.17272 198.9
[M-H]- 379.17622 196.0
[M+NH4]+ 398.21732 200.3
[M+K]+ 419.14666 184.2
[M+H-H2O]+ 363.18076 186.3
[M+HCOO]- 425.18170 210.6
[M+CH3COO]- 439.19735 212.9
[M+Na-2H]- 401.15817 202.6
[M]+ 380.18295 193.4
[M]- 380.18405 193.4
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.