CID 16077387

5-nitro-2-phenyl-1-propyl-benzimidazole

Structural Information

Molecular Formula
C16H15N3O2
SMILES
CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1C3=CC=CC=C3
InChI
InChI=1S/C16H15N3O2/c1-2-10-18-15-9-8-13(19(20)21)11-14(15)17-16(18)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3
InChIKey
MQGYTKZXHMMCEF-UHFFFAOYSA-N
Compound name
5-nitro-2-phenyl-1-propylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.11642 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12370 163.9
[M+Na]+ 304.10564 172.6
[M-H]- 280.10914 169.7
[M+NH4]+ 299.15024 179.1
[M+K]+ 320.07958 163.6
[M+H-H2O]+ 264.11368 159.3
[M+HCOO]- 326.11462 187.8
[M+CH3COO]- 340.13027 195.7
[M+Na-2H]- 302.09109 171.6
[M]+ 281.11587 165.3
[M]- 281.11697 165.3
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.