CID 61712476

20901-65-9

Structural Information

Molecular Formula
C7H8BrNS
SMILES
CSC1=C(C=C(C=C1)N)Br
InChI
InChI=1S/C7H8BrNS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKey
FBYKGRIMIDNBJS-UHFFFAOYSA-N
Compound name
3-bromo-4-methylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.95609 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.963366 128.3
[M+Na]+ 239.945308 141.2
[M-H]- 215.948814 135.0
[M+NH4]+ 234.989913 151.1
[M+K]+ 255.919248 128.8
[M+H-H2O]+ 199.953350 128.6
[M+HCOO]- 261.954291 146.3
[M+CH3COO]- 275.969941 185.8
[M+Na-2H]- 237.930756 134.0
[M]+ 216.95554142 147.2
[M]- 216.95663858 147.2
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