CID 12686081

2-(phenylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Structural Information

Molecular Formula
C14H14N2O2S
SMILES
C1CC(C2=C(C1)SC(=N2)NC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C14H14N2O2S/c17-13(18)10-7-4-8-11-12(10)16-14(19-11)15-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,15,16)(H,17,18)
InChIKey
JOIXUFPFQRPNLX-UHFFFAOYSA-N
Compound name
2-anilino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0776 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08488 158.8
[M+Na]+ 297.06682 165.6
[M-H]- 273.07032 163.7
[M+NH4]+ 292.11142 175.9
[M+K]+ 313.04076 160.9
[M+H-H2O]+ 257.07486 152.1
[M+HCOO]- 319.07580 173.9
[M+CH3COO]- 333.09145 169.9
[M+Na-2H]- 295.05227 160.8
[M]+ 274.07705 157.7
[M]- 274.07815 157.7
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