CID 6454285

61792-21-0

Structural Information

Molecular Formula
C10H10N2O3S2
SMILES
CC1=NN(C(=O)C1)C2=CC=CC=C2S(=O)(=S)O
InChI
InChI=1S/C10H10N2O3S2/c1-7-6-10(13)12(11-7)8-4-2-3-5-9(8)17(14,15)16/h2-5H,6H2,1H3,(H,14,15,16)
InChIKey
SPXYWQWBBVADEU-UHFFFAOYSA-N
Compound name
2-(2-hydroxysulfonothioylphenyl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.01328 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.02056 157.9
[M+Na]+ 293.00250 168.9
[M-H]- 269.00600 161.6
[M+NH4]+ 288.04710 173.9
[M+K]+ 308.97644 163.2
[M+H-H2O]+ 253.01054 152.2
[M+HCOO]- 315.01148 168.1
[M+CH3COO]- 329.02713 189.2
[M+Na-2H]- 290.98795 157.7
[M]+ 270.01273 160.2
[M]- 270.01383 160.2
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.