CID 3014463

6370-91-8

Structural Information

Molecular Formula
C16H14N2O7S
SMILES
CNC1=C2C(=C(C=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3NC)S(=O)(=O)O)O
InChI
InChI=1S/C16H14N2O7S/c1-17-6-3-4-8(19)12-10(6)16(22)13-11(15(12)21)7(18-2)5-9(14(13)20)26(23,24)25/h3-5,17-20H,1-2H3,(H,23,24,25)
InChIKey
IQKGZMXXNZXGJL-UHFFFAOYSA-N
Compound name
1,5-dihydroxy-4,8-bis(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

378.0522 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.059476 178.0
[M+Na]+ 401.041418 187.0
[M-H]- 377.044924 180.1
[M+NH4]+ 396.086023 190.1
[M+K]+ 417.015358 182.8
[M+H-H2O]+ 361.049460 172.2
[M+HCOO]- 423.050401 190.3
[M+CH3COO]- 437.066051 219.2
[M+Na-2H]- 399.026866 183.1
[M]+ 378.05165142 182.0
[M]- 378.05274858 182.0
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

No patent data available for this compound.