CID 6481611

1h-benzimidazole-1-ethanamine, 2-(1h-1,2,3-benzotriazol-1-ylmethyl)-n,n-bis(1-methylethyl)-5-nitro-

Structural Information

Molecular Formula
C22H27N7O2
SMILES
CC(C)N(CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CN3C4=CC=CC=C4N=N3)C(C)C
InChI
InChI=1S/C22H27N7O2/c1-15(2)26(16(3)4)11-12-27-20-10-9-17(29(30)31)13-19(20)23-22(27)14-28-21-8-6-5-7-18(21)24-25-28/h5-10,13,15-16H,11-12,14H2,1-4H3
InChIKey
WIAYPUDAUDSUAG-UHFFFAOYSA-N
Compound name
N-[2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.22263 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.22991 200.5
[M+Na]+ 444.21185 206.9
[M-H]- 420.21535 205.7
[M+NH4]+ 439.25645 208.7
[M+K]+ 460.18579 198.4
[M+H-H2O]+ 404.21989 193.5
[M+HCOO]- 466.22083 219.4
[M+CH3COO]- 480.23648 229.5
[M+Na-2H]- 442.19730 204.5
[M]+ 421.22208 205.5
[M]- 421.22318 205.5
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.