CID 5195235

Brn 0942250

Structural Information

Molecular Formula
C17H17N5O4
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])NCCCC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H17N5O4/c1-11-19-13-10-14(21(23)24)16(17(22(25)26)15(13)20-11)18-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10,18H,5,8-9H2,1H3,(H,19,20)
InChIKey
QGDYREQCLZBPJP-UHFFFAOYSA-N
Compound name
2-methyl-4,6-dinitro-N-(3-phenylpropyl)-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.12805 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.135326 179.1
[M+Na]+ 378.117268 183.8
[M-H]- 354.120774 183.5
[M+NH4]+ 373.161873 188.6
[M+K]+ 394.091208 170.5
[M+H-H2O]+ 338.125310 178.2
[M+HCOO]- 400.126251 202.0
[M+CH3COO]- 414.141901 204.0
[M+Na-2H]- 376.102716 188.4
[M]+ 355.12750142 176.7
[M]- 355.12859858 176.7
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.