CID 2737271

1,2,3-thiadiazole-4-carbaldehyde

Structural Information

Molecular Formula
C3H2N2OS
SMILES
C1=C(N=NS1)C=O
InChI
InChI=1S/C3H2N2OS/c6-1-3-2-7-5-4-3/h1-2H
InChIKey
JNEBZFFTOLBIKJ-UHFFFAOYSA-N
Compound name
thiadiazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

872
Patents

113.988785 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.99606 116.5
[M+Na]+ 136.97800 127.4
[M-H]- 112.98151 118.5
[M+NH4]+ 132.02261 139.1
[M+K]+ 152.95194 126.3
[M+H-H2O]+ 96.986045 110.6
[M+HCOO]- 158.98699 136.5
[M+CH3COO]- 173.00264 163.8
[M+Na-2H]- 134.96345 121.6
[M]+ 113.98824 119.0
[M]- 113.98933 119.0
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