CID 413255

22295-75-6

Structural Information

Molecular Formula
C16H10ClNO5S
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C16H10ClNO5S/c17-13-14(16(20)12-4-2-1-3-11(12)15(13)19)18-9-5-7-10(8-6-9)24(21,22)23/h1-8,18H,(H,21,22,23)
InChIKey
MLYBSSZMMDAHIS-UHFFFAOYSA-N
Compound name
4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.99683 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.00411 175.8
[M+Na]+ 385.98605 186.2
[M-H]- 361.98955 183.0
[M+NH4]+ 381.03065 189.9
[M+K]+ 401.95999 180.0
[M+H-H2O]+ 345.99409 169.9
[M+HCOO]- 407.99503 187.8
[M+CH3COO]- 422.01068 210.2
[M+Na-2H]- 383.97150 180.5
[M]+ 362.99628 180.9
[M]- 362.99738 180.9
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.