CID 506619

Schembl17873928

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
CCOC(=O)C1=CN=C(S1)NCC2=CN=CC=C2
InChI
InChI=1S/C12H13N3O2S/c1-2-17-11(16)10-8-15-12(18-10)14-7-9-4-3-5-13-6-9/h3-6,8H,2,7H2,1H3,(H,14,15)
InChIKey
CVQJWYMXXPYVLY-UHFFFAOYSA-N
Compound name
ethyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

263.07285 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08013 157.4
[M+Na]+ 286.06207 165.4
[M-H]- 262.06557 162.0
[M+NH4]+ 281.10667 173.4
[M+K]+ 302.03601 161.9
[M+H-H2O]+ 246.07011 149.1
[M+HCOO]- 308.07105 176.3
[M+CH3COO]- 322.08670 194.4
[M+Na-2H]- 284.04752 159.7
[M]+ 263.07230 161.0
[M]- 263.07340 161.0
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