CID 3020794

85554-80-9

Structural Information

Molecular Formula
C10H12N2O3S
SMILES
CC1=NN(CC1)C2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C10H12N2O3S/c1-8-5-6-12(11-8)9-3-2-4-10(7-9)16(13,14)15/h2-4,7H,5-6H2,1H3,(H,13,14,15)
InChIKey
SEUZLZALGROLPM-UHFFFAOYSA-N
Compound name
3-(5-methyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.05687 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.064146 151.4
[M+Na]+ 263.046088 161.2
[M-H]- 239.049594 155.2
[M+NH4]+ 258.090693 168.2
[M+K]+ 279.020028 157.6
[M+H-H2O]+ 223.054130 144.9
[M+HCOO]- 285.055071 166.8
[M+CH3COO]- 299.070721 184.1
[M+Na-2H]- 261.031536 153.8
[M]+ 240.05632142 153.1
[M]- 240.05741858 153.1
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.