CID 5746277

72766-29-1

Structural Information

Molecular Formula
C23H21N5O4
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])NCC(CC3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H21N5O4/c1-15-25-19-13-20(27(29)30)22(23(28(31)32)21(19)26-15)24-14-18(17-10-6-3-7-11-17)12-16-8-4-2-5-9-16/h2-11,13,18,24H,12,14H2,1H3,(H,25,26)
InChIKey
NAZOVXJGWBFJIF-UHFFFAOYSA-N
Compound name
N-(2,3-diphenylpropyl)-2-methyl-4,6-dinitro-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.15936 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.16664 198.4
[M+Na]+ 454.14858 200.4
[M-H]- 430.15208 205.2
[M+NH4]+ 449.19318 203.8
[M+K]+ 470.12252 186.2
[M+H-H2O]+ 414.15662 195.6
[M+HCOO]- 476.15756 219.1
[M+CH3COO]- 490.17321 218.3
[M+Na-2H]- 452.13403 206.0
[M]+ 431.15881 194.6
[M]- 431.15991 194.6
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.