CID 5164047

853318-17-9

Structural Information

Molecular Formula
C17H16ClNO4S
SMILES
CC1=C(C(=C2N1C(SC2)C3=CC=C(C=C3)Cl)C(=O)OC)C(=O)OC
InChI
InChI=1S/C17H16ClNO4S/c1-9-13(16(20)22-2)14(17(21)23-3)12-8-24-15(19(9)12)10-4-6-11(18)7-5-10/h4-7,15H,8H2,1-3H3
InChIKey
ZRJHPFLGQPBWLI-UHFFFAOYSA-N
Compound name
dimethyl 3-(4-chlorophenyl)-5-methyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.04886 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05614 184.7
[M+Na]+ 388.03808 195.3
[M-H]- 364.04158 192.7
[M+NH4]+ 383.08268 202.8
[M+K]+ 404.01202 191.0
[M+H-H2O]+ 348.04612 180.0
[M+HCOO]- 410.04706 196.4
[M+CH3COO]- 424.06271 211.6
[M+Na-2H]- 386.02353 179.9
[M]+ 365.04831 194.1
[M]- 365.04941 194.1
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

No patent data available for this compound.