CID 21698435

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

Structural Information

Molecular Formula
C5H3ClN2S
SMILES
C1=C(N=C(S1)C#N)CCl
InChI
InChI=1S/C5H3ClN2S/c6-1-4-3-9-5(2-7)8-4/h3H,1H2
InChIKey
YALLSKPSLQQIBF-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1,3-thiazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

157.97055 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.97783 131.2
[M+Na]+ 180.95977 144.3
[M-H]- 156.96327 134.5
[M+NH4]+ 176.00437 152.2
[M+K]+ 196.93371 140.6
[M+H-H2O]+ 140.96781 119.7
[M+HCOO]- 202.96875 143.6
[M+CH3COO]- 216.98440 185.3
[M+Na-2H]- 178.94522 134.2
[M]+ 157.97000 129.9
[M]- 157.97110 129.9
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