CID 81282

6838-01-3

Structural Information

Molecular Formula
C14H12N2O7S2
SMILES
CC1=NN(C(=O)C1)C2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O
InChI
InChI=1S/C14H12N2O7S2/c1-8-5-14(17)16(15-8)9-6-11-10(13(7-9)25(21,22)23)3-2-4-12(11)24(18,19)20/h2-4,6-7H,5H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKey
ZDBIDERWCKMIAU-UHFFFAOYSA-N
Compound name
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

384.0086 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.01588 185.7
[M+Na]+ 406.99782 195.3
[M+NH4]+ 402.04242 189.4
[M+K]+ 422.97176 191.3
[M-H]- 383.00132 183.9
[M+Na-2H]- 404.98327 187.8
[M]+ 384.00805 187.2
[M]- 384.00915 187.2
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

patents stripe