CID 138077

3912-37-6

Structural Information

Molecular Formula
C4H2N2S
SMILES
C1=C(C=NS1)C#N
InChI
InChI=1S/C4H2N2S/c5-1-4-2-6-7-3-4/h2-3H
InChIKey
OCYPFRDEUKBLNI-UHFFFAOYSA-N
Compound name
1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

109.993866 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.00114 120.9
[M+Na]+ 132.98308 132.9
[M-H]- 108.98659 124.0
[M+NH4]+ 128.02769 142.6
[M+K]+ 148.95702 131.3
[M+H-H2O]+ 92.991126 108.6
[M+HCOO]- 154.99207 137.8
[M+CH3COO]- 169.00772 178.3
[M+Na-2H]- 130.96853 125.4
[M]+ 109.99332 117.5
[M]- 109.99441 117.5
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