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]+ 422.229906 200.5
[M+Na]+ 444.211848 206.9
[M-H]- 420.215354 205.7
[M+NH4]+ 439.256453 208.7
[M+K]+ 460.185788 198.4
[M+H-H2O]+ 404.219890 193.5
[M+HCOO]- 466.220831 219.4
[M+CH3COO]- 480.236481 229.5
[M+Na-2H]- 442.197296 204.5
[M]+ 421.22208142 205.5
[M]- 421.22317858 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.