CID 2821331

75475-91-1

Structural Information

Molecular Formula

C₁₁H₁₃NO₄S

SMILES

CC1=C(C(=C2N1CSC2)C(=O)OC)C(=O)OC

InChI

InChI=1S/C11H13NO4S/c1-6-8(10(13)15-2)9(11(14)16-3)7-4-17-5-12(6)7/h4-5H2,1-3H3

InChIKey

SCRVMGJDGYRHEZ-UHFFFAOYSA-N

Compound name

dimethyl 5-methyl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 255.05653 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	256.06381	157.2
[M+Na]+	278.04575	166.7
[M-H]-	254.04925	161.5
[M+NH4]+	273.09035	178.6
[M+K]+	294.01969	165.7
[M+H-H2O]+	238.05379	152.7
[M+HCOO]-	300.05473	173.8
[M+CH3COO]-	314.07038	192.1
[M+Na-2H]-	276.03120	154.8
[M]+	255.05598	164.1
[M]-	255.05708	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe