CID 52921005

3-bromo-1,2-thiazole-4-carbonitrile

Structural Information

Molecular Formula
C4HBrN2S
SMILES
C1=C(C(=NS1)Br)C#N
InChI
InChI=1S/C4HBrN2S/c5-4-3(1-6)2-8-7-4/h2H
InChIKey
FMZAFRSEAKSCQY-UHFFFAOYSA-N
Compound name
3-bromo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

187.90437 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.91165 121.4
[M+Na]+ 210.89359 137.8
[M-H]- 186.89709 126.3
[M+NH4]+ 205.93819 143.8
[M+K]+ 226.86753 127.3
[M+H-H2O]+ 170.90163 115.2
[M+HCOO]- 232.90257 138.8
[M+CH3COO]- 246.91822 188.8
[M+Na-2H]- 208.87904 127.4
[M]+ 187.90382 135.3
[M]- 187.90492 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe