CID 3061815

Brn 5604742

Structural Information

Molecular Formula
C14H10ClN3O3
SMILES
CN1C2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C14H10ClN3O3/c1-16-10-7-6-9(15)8-13(10)17(14(16)19)11-4-2-3-5-12(11)18(20)21/h2-8H,1H3
InChIKey
BGCNGLXKYOZLNK-UHFFFAOYSA-N
Compound name
5-chloro-1-methyl-3-(2-nitrophenyl)benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.04108 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.04836 165.5
[M+Na]+ 326.03030 177.2
[M-H]- 302.03380 171.9
[M+NH4]+ 321.07490 180.9
[M+K]+ 342.00424 167.4
[M+H-H2O]+ 286.03834 162.1
[M+HCOO]- 348.03928 185.5
[M+CH3COO]- 362.05493 196.9
[M+Na-2H]- 324.01575 172.2
[M]+ 303.04053 169.7
[M]- 303.04163 169.7
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.