CID 1550927

60dzb69urt

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
CC1=CC(=O)N(N1)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/h2-6,11H,1H3,(H,14,15,16)
InChIKey
VFMNIJOKAXPZLE-UHFFFAOYSA-N
Compound name
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

781
Patents

254.03613 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.043406 153.3
[M+Na]+ 277.025348 164.4
[M-H]- 253.028854 156.4
[M+NH4]+ 272.069953 168.9
[M+K]+ 292.999288 159.6
[M+H-H2O]+ 237.033390 147.2
[M+HCOO]- 299.034331 168.9
[M+CH3COO]- 313.049981 184.0
[M+Na-2H]- 275.010796 155.7
[M]+ 254.03558142 155.6
[M]- 254.03667858 155.6
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