CID 253302

5-benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b]thiazole-3,7-dicarboxylic 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

11
Patents

334.09872 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.105996 176.3
[M+Na]+ 357.087938 184.6
[M-H]- 333.091444 179.6
[M+NH4]+ 352.132543 193.4
[M+K]+ 373.061878 180.8
[M+H-H2O]+ 317.095980 171.5
[M+HCOO]- 379.096921 187.3
[M+CH3COO]- 393.112571 203.2
[M+Na-2H]- 355.073386 173.1
[M]+ 334.09817142 179.1
[M]- 334.09926858 179.1
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.