CID 103268

65151-34-0

Structural Information

Molecular Formula
C18H17N3O10S3
SMILES
COC1=C(C=CC(=C1)N=NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)NCS(=O)(=O)O
InChI
InChI=1S/C18H17N3O10S3/c1-31-17-8-13(4-5-16(17)19-10-32(22,23)24)21-20-12-3-2-11-6-14(33(25,26)27)9-18(15(11)7-12)34(28,29)30/h2-9,19H,10H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
JKIZKHYIZRTLER-UHFFFAOYSA-N
Compound name
7-[[3-methoxy-4-(sulfomethylamino)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.0076 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.01488 213.5
[M+Na]+ 553.99682 217.0
[M-H]- 530.00032 216.0
[M+NH4]+ 549.04142 216.8
[M+K]+ 569.97076 211.4
[M+H-H2O]+ 514.00486 205.0
[M+HCOO]- 576.00580 218.8
[M+CH3COO]- 590.02145 241.1
[M+Na-2H]- 551.98227 226.3
[M]+ 531.00705 219.0
[M]- 531.00815 219.0
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.