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]+ 217.96337 125.9
[M+Na]+ 239.94531 129.5
[M+NH4]+ 234.98991 132.2
[M+K]+ 255.91925 127.9
[M-H]- 215.94881 128.0
[M+Na-2H]- 237.93076 130.5
[M]+ 216.95554 126.3
[M]- 216.95664 126.3
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.