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

17
Patents

173.00659 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.013866 130.7
[M+Na]+ 195.995808 140.8
[M-H]- 171.999314 134.7
[M+NH4]+ 191.040413 152.5
[M+K]+ 211.969748 136.0
[M+H-H2O]+ 156.003850 126.5
[M+HCOO]- 218.004791 146.3
[M+CH3COO]- 232.020441 179.3
[M+Na-2H]- 193.981256 134.0
[M]+ 173.00604142 132.8
[M]- 173.00713858 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