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]+ 275.084876 158.8
[M+Na]+ 297.066818 165.6
[M-H]- 273.070324 163.7
[M+NH4]+ 292.111423 175.9
[M+K]+ 313.040758 160.9
[M+H-H2O]+ 257.074860 152.1
[M+HCOO]- 319.075801 173.9
[M+CH3COO]- 333.091451 169.9
[M+Na-2H]- 295.052266 160.8
[M]+ 274.07705142 157.7
[M]- 274.07814858 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