CID 28895082

3-(5-chloro-1h-1,3-benzodiazol-2-yl)aniline

Structural Information

Molecular Formula
C13H10ClN3
SMILES
C1=CC(=CC(=C1)N)C2=NC3=C(N2)C=C(C=C3)Cl
InChI
InChI=1S/C13H10ClN3/c14-9-4-5-11-12(7-9)17-13(16-11)8-2-1-3-10(15)6-8/h1-7H,15H2,(H,16,17)
InChIKey
YZQUKSBWROTNDO-UHFFFAOYSA-N
Compound name
3-(6-chloro-1H-benzimidazol-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

243.05632 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06360 151.6
[M+Na]+ 266.04554 163.4
[M-H]- 242.04904 155.7
[M+NH4]+ 261.09014 169.3
[M+K]+ 282.01948 155.6
[M+H-H2O]+ 226.05358 144.1
[M+HCOO]- 288.05452 169.9
[M+CH3COO]- 302.07017 164.3
[M+Na-2H]- 264.03099 157.8
[M]+ 243.05577 152.3
[M]- 243.05687 152.3
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

patents stripe