CID 12368414

64572-97-0

Structural Information

Molecular Formula
C8H11N3O3S
SMILES
CCOC(=O)NC1=NC(=NS1)CC(=O)C
InChI
InChI=1S/C8H11N3O3S/c1-3-14-8(13)10-7-9-6(11-15-7)4-5(2)12/h3-4H2,1-2H3,(H,9,10,11,13)
InChIKey
IUVDQDQTWJUTPT-UHFFFAOYSA-N
Compound name
ethyl N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

229.05211 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05939 149.1
[M+Na]+ 252.04133 157.0
[M-H]- 228.04483 150.6
[M+NH4]+ 247.08593 166.6
[M+K]+ 268.01527 155.7
[M+H-H2O]+ 212.04937 141.9
[M+HCOO]- 274.05031 166.9
[M+CH3COO]- 288.06596 188.2
[M+Na-2H]- 250.02678 149.7
[M]+ 229.05156 153.7
[M]- 229.05266 153.7
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