CID 54594164

2-chloro-5-(methanesulfinylmethyl)aniline

Structural Information

Molecular Formula
C8H10ClNOS
SMILES
CS(=O)CC1=CC(=C(C=C1)Cl)N
InChI
InChI=1S/C8H10ClNOS/c1-12(11)5-6-2-3-7(9)8(10)4-6/h2-4H,5,10H2,1H3
InChIKey
PAFVCKQHHQUIBA-UHFFFAOYSA-N
Compound name
2-chloro-5-(methylsulfinylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.01717 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.02445 138.3
[M+Na]+ 226.00639 147.8
[M-H]- 202.00989 142.2
[M+NH4]+ 221.05099 158.7
[M+K]+ 241.98033 143.1
[M+H-H2O]+ 186.01443 133.9
[M+HCOO]- 248.01537 153.0
[M+CH3COO]- 262.03102 184.4
[M+Na-2H]- 223.99184 140.0
[M]+ 203.01662 141.0
[M]- 203.01772 141.0
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.