CID 253302

Benzylpenillic acid

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CC1(C(N2C(S1)C(N=C2CC3=CC=CC=C3)C(=O)O)C(=O)O)C
InChI
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-10(8-9-6-4-3-5-7-9)17-11(14(19)20)13(18)23-16/h3-7,11-13H,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
PSPRNQOVLYLHSA-UHFFFAOYSA-N
Compound name
5-benzyl-2,2-dimethyl-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

10
Patents

334.09872 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 176.6
[M+Na]+ 357.08794 185.0
[M+NH4]+ 352.13254 183.7
[M+K]+ 373.06188 181.2
[M-H]- 333.09144 176.2
[M+Na-2H]- 355.07339 179.2
[M]+ 334.09817 177.9
[M]- 334.09927 177.9
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.