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 128.3
[M+Na]+ 239.94531 141.2
[M-H]- 215.94881 135.0
[M+NH4]+ 234.98991 151.1
[M+K]+ 255.91925 128.8
[M+H-H2O]+ 199.95335 128.6
[M+HCOO]- 261.95429 146.3
[M+CH3COO]- 275.96994 185.8
[M+Na-2H]- 237.93076 134.0
[M]+ 216.95554 147.2
[M]- 216.95664 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