CID 64982679

4-(bromomethyl)-1,2,3-thiadiazole

Structural Information

Molecular Formula
C3H3BrN2S
SMILES
C1=C(N=NS1)CBr
InChI
InChI=1S/C3H3BrN2S/c4-1-3-2-7-6-5-3/h2H,1H2
InChIKey
QNECNSWDCCIQFB-UHFFFAOYSA-N
Compound name
4-(bromomethyl)thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

177.92003 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.92731 116.9
[M+Na]+ 200.90925 131.5
[M-H]- 176.91275 121.8
[M+NH4]+ 195.95385 140.9
[M+K]+ 216.88319 121.5
[M+H-H2O]+ 160.91729 117.5
[M+HCOO]- 222.91823 134.8
[M+CH3COO]- 236.93388 174.0
[M+Na-2H]- 198.89470 124.2
[M]+ 177.91948 137.5
[M]- 177.92058 137.5
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