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]+ 356.13533 181.8
[M+Na]+ 378.11727 195.4
[M+NH4]+ 373.16187 187.6
[M+K]+ 394.09121 195.5
[M-H]- 354.12077 187.2
[M+Na-2H]- 376.10272 187.5
[M]+ 355.12750 184.8
[M]- 355.12860 184.8
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.