CID 7812

4-chloroaniline

Structural Information

Molecular Formula
C6H6ClN
SMILES
C1=CC(=CC=C1N)Cl
InChI
InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChIKey
QSNSCYSYFYORTR-UHFFFAOYSA-N
Compound name
4-chloroaniline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

332
References

28164
Patents

127.018875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.02615 120.7
[M+Na]+ 150.00809 130.3
[M-H]- 126.01160 124.3
[M+NH4]+ 145.05270 143.5
[M+K]+ 165.98203 126.7
[M+H-H2O]+ 110.01614 116.6
[M+HCOO]- 172.01708 142.1
[M+CH3COO]- 186.03273 171.3
[M+Na-2H]- 147.99354 128.7
[M]+ 127.01833 120.1
[M]- 127.01942 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