CID 640703

3-chloro-2-(methylsulfanyl)aniline

Structural Information

Molecular Formula
C7H8ClNS
SMILES
CSC1=C(C=CC=C1Cl)N
InChI
InChI=1S/C7H8ClNS/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3
InChIKey
WYILPFRFCVIKAK-UHFFFAOYSA-N
Compound name
3-chloro-2-methylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

173.00659 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.01387 130.7
[M+Na]+ 195.99581 140.8
[M-H]- 171.99931 134.7
[M+NH4]+ 191.04041 152.5
[M+K]+ 211.96975 136.0
[M+H-H2O]+ 156.00385 126.5
[M+HCOO]- 218.00479 146.3
[M+CH3COO]- 232.02044 179.3
[M+Na-2H]- 193.98126 134.0
[M]+ 173.00604 132.8
[M]- 173.00714 132.8
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