CID 13314788

1215940-16-1

Structural Information

Molecular Formula

C₇H₉ClN₂O₄S

SMILES

CC1=NN(C(=C1S(=O)(=O)Cl)C(=O)OC)C

InChI

InChI=1S/C7H9ClN2O4S/c1-4-6(15(8,12)13)5(7(11)14-3)10(2)9-4/h1-3H3

InChIKey

HQZLABUHTKDKAL-UHFFFAOYSA-N

Compound name

methyl 4-chlorosulfonyl-2,5-dimethylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 251.99716 Da
Monoisotopic Mass: 0.8
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]+	253.00444	148.4
[M+Na]+	274.98638	160.6
[M-H]-	250.98988	151.2
[M+NH4]+	270.03098	166.8
[M+K]+	290.96032	157.7
[M+H-H2O]+	234.99442	143.7
[M+HCOO]-	296.99536	160.8
[M+CH3COO]-	311.01101	188.0
[M+Na-2H]-	272.97183	149.4
[M]+	251.99661	156.7
[M]-	251.99771	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe