CID 3065346

107811-11-0

Structural Information

Molecular Formula
C8H10ClN3O3S
SMILES
C1=NN=C(S1)NC(=O)CCC(=O)OCCCl
InChI
InChI=1S/C8H10ClN3O3S/c9-3-4-15-7(14)2-1-6(13)11-8-12-10-5-16-8/h5H,1-4H2,(H,11,12,13)
InChIKey
VZPPHXOISYEFOZ-UHFFFAOYSA-N
Compound name
2-chloroethyl 4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.01315 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.02043 154.3
[M+Na]+ 286.00237 161.9
[M-H]- 262.00587 155.5
[M+NH4]+ 281.04697 170.9
[M+K]+ 301.97631 158.9
[M+H-H2O]+ 246.01041 147.4
[M+HCOO]- 308.01135 167.6
[M+CH3COO]- 322.02700 190.8
[M+Na-2H]- 283.98782 155.2
[M]+ 263.01260 160.1
[M]- 263.01370 160.1
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.