CID 7171904

2-bromo-5-methyl-1,3,4-thiadiazole

Structural Information

Molecular Formula
C3H3BrN2S
SMILES
CC1=NN=C(S1)Br
InChI
InChI=1S/C3H3BrN2S/c1-2-5-6-3(4)7-2/h1H3
InChIKey
NSMKWTGDPQHTDH-UHFFFAOYSA-N
Compound name
2-bromo-5-methyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

735
Patents

177.92003 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.927306 116.5
[M+Na]+ 200.909248 132.0
[M-H]- 176.912754 121.8
[M+NH4]+ 195.953853 140.8
[M+K]+ 216.883188 121.8
[M+H-H2O]+ 160.917290 117.4
[M+HCOO]- 222.918231 134.4
[M+CH3COO]- 236.933881 175.0
[M+Na-2H]- 198.894696 123.3
[M]+ 177.91948142 137.5
[M]- 177.92057858 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