CID 3001998

Chembl68061

Structural Information

Molecular Formula
C10H12N4S
SMILES
CCN\1CCS/C1=C(/C#N)\N2C=CN=C2
InChI
InChI=1S/C10H12N4S/c1-2-13-5-6-15-10(13)9(7-11)14-4-3-12-8-14/h3-4,8H,2,5-6H2,1H3/b10-9-
InChIKey
AEZSGHSIAAGEAW-KTKRTIGZSA-N
Compound name
(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)-2-imidazol-1-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07826 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08554 150.7
[M+Na]+ 243.06748 160.6
[M-H]- 219.07098 152.8
[M+NH4]+ 238.11208 167.1
[M+K]+ 259.04142 157.2
[M+H-H2O]+ 203.07552 135.5
[M+HCOO]- 265.07646 162.2
[M+CH3COO]- 279.09211 160.9
[M+Na-2H]- 241.05293 148.5
[M]+ 220.07771 145.1
[M]- 220.07881 145.1
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

No patent data available for this compound.