CID 66638

4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
CC1=NN(C(=O)C1)C2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
InChIKey
CWJQQASJVVAXKL-UHFFFAOYSA-N
Compound name
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

390
Patents

254.03613 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04341 153.6
[M+Na]+ 277.02535 164.2
[M-H]- 253.02885 157.7
[M+NH4]+ 272.06995 169.8
[M+K]+ 292.99929 160.5
[M+H-H2O]+ 237.03339 147.2
[M+HCOO]- 299.03433 169.3
[M+CH3COO]- 313.04998 186.7
[M+Na-2H]- 275.01080 155.5
[M]+ 254.03558 156.4
[M]- 254.03668 156.4
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

patents stripe