CID 5467036

Nsc647097

Structural Information

Molecular Formula
C19H14ClNO8S
SMILES
CC1=CC(=C(C=C1Cl)NC(=O)C(=O)CC2=CC(=O)OC3=C2C=CC(=C3)O)S(=O)(=O)O
InChI
InChI=1S/C19H14ClNO8S/c1-9-4-17(30(26,27)28)14(8-13(9)20)21-19(25)15(23)5-10-6-18(24)29-16-7-11(22)2-3-12(10)16/h2-4,6-8,22H,5H2,1H3,(H,21,25)(H,26,27,28)
InChIKey
DZNKBAMBDVHWLE-UHFFFAOYSA-N
Compound name
4-chloro-2-[[3-(7-hydroxy-2-oxochromen-4-yl)-2-oxopropanoyl]amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.01288 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.02016 194.5
[M+Na]+ 474.00210 203.4
[M-H]- 450.00560 201.4
[M+NH4]+ 469.04670 202.7
[M+K]+ 489.97604 200.2
[M+H-H2O]+ 434.01014 188.2
[M+HCOO]- 496.01108 203.3
[M+CH3COO]- 510.02673 226.2
[M+Na-2H]- 471.98755 197.6
[M]+ 451.01233 203.6
[M]- 451.01343 203.6
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.