CID 21833829

4-bromo-3-methylbenzene-1-carbothioamide

Structural Information

Molecular Formula
C8H8BrNS
SMILES
CC1=C(C=CC(=C1)C(=S)N)Br
InChI
InChI=1S/C8H8BrNS/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H2,10,11)
InChIKey
CXFZNWLAZQWBFI-UHFFFAOYSA-N
Compound name
4-bromo-3-methylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

228.95609 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.96337 128.4
[M+Na]+ 251.94531 131.5
[M+NH4]+ 246.98991 134.2
[M+K]+ 267.91925 130.4
[M-H]- 227.94881 130.1
[M+Na-2H]- 249.93076 132.5
[M]+ 228.95554 128.5
[M]- 228.95664 128.5
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