CID 5467220

Nsc648630

Structural Information

Molecular Formula
C18H14ClNO7S
SMILES
CC1=CC(=C(C=C1Cl)NC(=O)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)C)S(=O)(=O)O
InChI
InChI=1S/C18H14ClNO7S/c1-8-5-15(28(24,25)26)13(7-12(8)19)20-18(23)17-9(2)16(22)11-4-3-10(21)6-14(11)27-17/h3-7,21H,1-2H3,(H,20,23)(H,24,25,26)
InChIKey
CEQYEVNGXMVCSE-UHFFFAOYSA-N
Compound name
4-chloro-2-[(7-hydroxy-3-methyl-4-oxochromene-2-carbonyl)amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.01794 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.02522 189.9
[M+Na]+ 446.00716 200.6
[M-H]- 422.01066 197.3
[M+NH4]+ 441.05176 199.9
[M+K]+ 461.98110 196.7
[M+H-H2O]+ 406.01520 183.9
[M+HCOO]- 468.01614 199.6
[M+CH3COO]- 482.03179 222.0
[M+Na-2H]- 443.99261 193.2
[M]+ 423.01739 198.9
[M]- 423.01849 198.9
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.