CID 136353024

Dtxsid001387227

Structural Information

Molecular Formula
C18H11ClN2O5S
SMILES
C1=CC(=CC=C1C2=NC(=O)C3=C(NC(=C32)O)C4=CC=C(C=C4)Cl)S(=O)(=O)O
InChI
InChI=1S/C18H11ClN2O5S/c19-11-5-1-9(2-6-11)15-13-14(18(23)20-15)16(21-17(13)22)10-3-7-12(8-4-10)27(24,25)26/h1-8,20,23H,(H,24,25,26)
InChIKey
FANVIHHOKHCBLQ-UHFFFAOYSA-N
Compound name
4-[1-(4-chlorophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-4-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

402.00772 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.01500 191.2
[M+Na]+ 424.99694 203.6
[M-H]- 401.00044 198.3
[M+NH4]+ 420.04154 204.0
[M+K]+ 440.97088 196.3
[M+H-H2O]+ 385.00498 186.2
[M+HCOO]- 447.00592 200.4
[M+CH3COO]- 461.02157 201.7
[M+Na-2H]- 422.98239 190.5
[M]+ 402.00717 197.0
[M]- 402.00827 197.0
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