CID 173416

75476-93-6

Structural Information

Molecular Formula
C14H12N2O5S
SMILES
CC1=NN(C(=O)C1)C2=CC3=C(C=C(C=C3C=C2)O)S(=O)(=O)O
InChI
InChI=1S/C14H12N2O5S/c1-8-4-14(18)16(15-8)10-3-2-9-5-11(17)7-13(12(9)6-10)22(19,20)21/h2-3,5-7,17H,4H2,1H3,(H,19,20,21)
InChIKey
GZMUIZGBSSTJPC-UHFFFAOYSA-N
Compound name
3-hydroxy-7-(3-methyl-5-oxo-4H-pyrazol-1-yl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0467 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05398 170.6
[M+Na]+ 343.03592 181.5
[M-H]- 319.03942 174.4
[M+NH4]+ 338.08052 184.6
[M+K]+ 359.00986 176.6
[M+H-H2O]+ 303.04396 164.5
[M+HCOO]- 365.04490 183.4
[M+CH3COO]- 379.06055 199.1
[M+Na-2H]- 341.02137 172.6
[M]+ 320.04615 174.2
[M]- 320.04725 174.2
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.