CID 15956097

Chembl202270

Structural Information

Molecular Formula
C15H16N2O3S
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CS2)C(=O)O)C
InChI
InChI=1S/C15H16N2O3S/c1-10(2)5-7-20-13-9-11(3-4-12(13)14(18)19)17-15-16-6-8-21-15/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
GHGUZYRFCSOUJQ-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.08817 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09545 170.1
[M+Na]+ 327.07739 176.7
[M-H]- 303.08089 174.5
[M+NH4]+ 322.12199 184.9
[M+K]+ 343.05133 172.3
[M+H-H2O]+ 287.08543 162.5
[M+HCOO]- 349.08637 187.0
[M+CH3COO]- 363.10202 201.5
[M+Na-2H]- 325.06284 168.9
[M]+ 304.08762 172.9
[M]- 304.08872 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.