CID 67060

119-17-5

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

71
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

No literature data available for this compound.

Patent stripe

patents stripe