CID 130056332

4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile

Structural Information

Molecular Formula
C5H4N2OS
SMILES
C1=C(N=C(S1)C#N)CO
InChI
InChI=1S/C5H4N2OS/c6-1-5-7-4(2-8)3-9-5/h3,8H,2H2
InChIKey
ILRWGYQFJLHKAT-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-1,3-thiazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

140.00444 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.01172 128.4
[M+Na]+ 162.99366 140.2
[M-H]- 138.99716 130.4
[M+NH4]+ 158.03826 148.5
[M+K]+ 178.96760 138.0
[M+H-H2O]+ 123.00170 116.3
[M+HCOO]- 185.00264 143.8
[M+CH3COO]- 199.01829 181.2
[M+Na-2H]- 160.97911 131.5
[M]+ 140.00389 125.2
[M]- 140.00499 125.2
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

patents stripe