CID 81694

7277-87-4

Structural Information

Molecular Formula
C14H12N2O7S2
SMILES
CC1=NN(C(=O)C1)C2=CC3=CC(=CC(=C3C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H12N2O7S2/c1-8-4-14(17)16(15-8)10-2-3-12-9(5-10)6-11(24(18,19)20)7-13(12)25(21,22)23/h2-3,5-7H,4H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKey
FDUGPNDWCQRTAP-UHFFFAOYSA-N
Compound name
6-(3-methyl-5-oxo-4H-pyrazol-1-yl)naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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 185.0
[M+Na]+ 406.99782 195.2
[M-H]- 383.00132 188.1
[M+NH4]+ 402.04242 196.0
[M+K]+ 422.97176 190.0
[M+H-H2O]+ 367.00586 180.0
[M+HCOO]- 429.00680 191.6
[M+CH3COO]- 443.02245 207.3
[M+Na-2H]- 404.98327 188.3
[M]+ 384.00805 190.3
[M]- 384.00915 190.3
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