CID 2773577

5-thiazolecarboxaldehyde

Structural Information

Molecular Formula
C4H3NOS
SMILES
C1=C(SC=N1)C=O
InChI
InChI=1S/C4H3NOS/c6-2-4-1-5-3-7-4/h1-3H
InChIKey
ZXRLWHGLEJGMNO-UHFFFAOYSA-N
Compound name
1,3-thiazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1940
Patents

112.99354 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.000816 117.1
[M+Na]+ 135.982758 127.5
[M-H]- 111.986264 120.4
[M+NH4]+ 131.027363 141.0
[M+K]+ 151.956698 126.3
[M+H-H2O]+ 95.990800 111.9
[M+HCOO]- 157.991741 138.0
[M+CH3COO]- 172.007391 164.1
[M+Na-2H]- 133.968206 121.9
[M]+ 112.99299142 119.5
[M]- 112.99408858 119.5
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