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]+ 141.011716 128.4
[M+Na]+ 162.993658 140.2
[M-H]- 138.997164 130.4
[M+NH4]+ 158.038263 148.5
[M+K]+ 178.967598 138.0
[M+H-H2O]+ 123.001700 116.3
[M+HCOO]- 185.002641 143.8
[M+CH3COO]- 199.018291 181.2
[M+Na-2H]- 160.979106 131.5
[M]+ 140.00389142 125.2
[M]- 140.00498858 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