CID 47753

1a-4b-20a [russian]

Structural Information

Molecular Formula
C21H13NO6S
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C21H13NO6S/c22-18-15(29(26,27)28)10-14(19(23)11-6-2-1-3-7-11)16-17(18)21(25)13-9-5-4-8-12(13)20(16)24/h1-10H,22H2,(H,26,27,28)
InChIKey
KXHYQFMBZVSEIX-UHFFFAOYSA-N
Compound name
1-amino-4-benzoyl-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.04636 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.05364 189.8
[M+Na]+ 430.03558 198.6
[M-H]- 406.03908 196.7
[M+NH4]+ 425.08018 201.2
[M+K]+ 446.00952 193.4
[M+H-H2O]+ 390.04362 182.0
[M+HCOO]- 452.04456 202.6
[M+CH3COO]- 466.06021 223.3
[M+Na-2H]- 428.02103 193.8
[M]+ 407.04581 192.7
[M]- 407.04691 192.7
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.