CID 482988

4-hydroxy-6-[(2-methoxycarbonylphenyl)carbamoylamino]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C19H16N2O7S
SMILES
COC(=O)C1=CC=CC=C1NC(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O
InChI
InChI=1S/C19H16N2O7S/c1-28-18(23)14-4-2-3-5-16(14)21-19(24)20-12-7-6-11-8-13(29(25,26)27)10-17(22)15(11)9-12/h2-10,22H,1H3,(H2,20,21,24)(H,25,26,27)
InChIKey
PWPRPMWJOGPCNS-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[(2-methoxycarbonylphenyl)carbamoylamino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0678 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.07508 190.2
[M+Na]+ 439.05702 195.8
[M-H]- 415.06052 195.1
[M+NH4]+ 434.10162 199.3
[M+K]+ 455.03096 192.4
[M+H-H2O]+ 399.06506 182.2
[M+HCOO]- 461.06600 204.6
[M+CH3COO]- 475.08165 221.9
[M+Na-2H]- 437.04247 194.6
[M]+ 416.06725 193.7
[M]- 416.06835 193.7
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.