CID 7932

3-chloroaniline

Structural Information

Molecular Formula
C6H6ClN
SMILES
C1=CC(=CC(=C1)Cl)N
InChI
InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKey
PNPCRKVUWYDDST-UHFFFAOYSA-N
Compound name
3-chloroaniline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

91
References

19629
Patents

127.018875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.026151 120.7
[M+Na]+ 150.008093 130.3
[M-H]- 126.011599 124.3
[M+NH4]+ 145.052698 143.5
[M+K]+ 165.982033 126.7
[M+H-H2O]+ 110.016135 116.6
[M+HCOO]- 172.017076 142.1
[M+CH3COO]- 186.032726 171.3
[M+Na-2H]- 147.993541 128.7
[M]+ 127.01832642 120.1
[M]- 127.01942358 120.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe