CID 3061800

Brn 5578653

Structural Information

Molecular Formula
C14H12ClN3O
SMILES
CN1C2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3N
InChI
InChI=1S/C14H12ClN3O/c1-17-12-7-6-9(15)8-13(12)18(14(17)19)11-5-3-2-4-10(11)16/h2-8H,16H2,1H3
InChIKey
WQOCZTWPFJZBQA-UHFFFAOYSA-N
Compound name
3-(2-aminophenyl)-5-chloro-1-methylbenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.0669 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.074176 160.1
[M+Na]+ 296.056118 173.8
[M-H]- 272.059624 166.2
[M+NH4]+ 291.100723 177.7
[M+K]+ 312.030058 166.7
[M+H-H2O]+ 256.064160 152.4
[M+HCOO]- 318.065101 179.8
[M+CH3COO]- 332.080751 173.6
[M+Na-2H]- 294.041566 164.6
[M]+ 273.06635142 164.4
[M]- 273.06744858 164.4
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.