CID 369808

Nsc642002

Structural Information

Molecular Formula
C15H14ClNO10S
SMILES
CC1=CC(=C(C=C1Cl)NC(=O)C(=O)C(C(=O)C(=O)OC)C(=O)OC)S(=O)(=O)O
InChI
InChI=1S/C15H14ClNO10S/c1-6-4-9(28(23,24)25)8(5-7(6)16)17-13(20)11(18)10(14(21)26-2)12(19)15(22)27-3/h4-5,10H,1-3H3,(H,17,20)(H,23,24,25)
InChIKey
MISRINPOFPSLSB-UHFFFAOYSA-N
Compound name
4-chloro-2-[(5-methoxy-3-methoxycarbonyl-2,4,5-trioxopentanoyl)amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.0027 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.00998 180.4
[M+Na]+ 457.99192 185.4
[M-H]- 433.99542 183.1
[M+NH4]+ 453.03652 189.5
[M+K]+ 473.96586 185.0
[M+H-H2O]+ 417.99996 175.7
[M+HCOO]- 480.00090 188.9
[M+CH3COO]- 494.01655 222.9
[M+Na-2H]- 455.97737 178.3
[M]+ 435.00215 190.5
[M]- 435.00325 190.5
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.