CID 155820502

2460748-92-7

Structural Information

Molecular Formula
C7H9BrN2O2S
SMILES
COC(=O)CCCC1=NN=C(S1)Br
InChI
InChI=1S/C7H9BrN2O2S/c1-12-6(11)4-2-3-5-9-10-7(8)13-5/h2-4H2,1H3
InChIKey
YWSQMGWPKMPUQU-UHFFFAOYSA-N
Compound name
methyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.95682 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.96410 140.0
[M+Na]+ 286.94604 153.2
[M-H]- 262.94954 144.6
[M+NH4]+ 281.99064 160.6
[M+K]+ 302.91998 142.8
[M+H-H2O]+ 246.95408 139.7
[M+HCOO]- 308.95502 156.1
[M+CH3COO]- 322.97067 189.1
[M+Na-2H]- 284.93149 143.8
[M]+ 263.95627 163.5
[M]- 263.95737 163.5
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

No patent data available for this compound.