CID 44149234

70851-58-0

Structural Information

Molecular Formula
C14H11NO6S2
SMILES
CC1=NC2=C(C=C1)C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H11NO6S2/c1-8-2-3-10-12-6-9(22(16,17)18)7-14(23(19,20)21)11(12)4-5-13(10)15-8/h2-7H,1H3,(H,16,17,18)(H,19,20,21)
InChIKey
NNEPUQQDXGOEPC-UHFFFAOYSA-N
Compound name
3-methylbenzo[f]quinoline-7,9-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.00278 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.01006 174.7
[M+Na]+ 375.99200 185.9
[M-H]- 351.99550 176.6
[M+NH4]+ 371.03660 187.6
[M+K]+ 391.96594 180.0
[M+H-H2O]+ 336.00004 169.2
[M+HCOO]- 398.00098 182.4
[M+CH3COO]- 412.01663 203.2
[M+Na-2H]- 373.97745 183.4
[M]+ 353.00223 181.6
[M]- 353.00333 181.6
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.