CID 135755735

68134-19-0

Structural Information

Molecular Formula
C24H18N6O11S2
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=C(C=CC(=C3)NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)O
InChI
InChI=1S/C24H18N6O11S2/c31-22-10-5-16(26-20-9-7-18(30(34)35)13-24(20)43(39,40)41)11-21(22)28-27-15-3-1-14(2-4-15)25-19-8-6-17(29(32)33)12-23(19)42(36,37)38/h1-13,25-26,31H,(H,36,37,38)(H,39,40,41)
InChIKey
LYZMSUKBZZPNOA-UHFFFAOYSA-N
Compound name
2-[4-[[2-hydroxy-5-(4-nitro-2-sulfoanilino)phenyl]diazenyl]anilino]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.0475 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.05478 224.0
[M+Na]+ 653.03672 234.9
[M-H]- 629.04022 229.9
[M+NH4]+ 648.08132 232.4
[M+K]+ 669.01066 227.3
[M+H-H2O]+ 613.04476 212.1
[M+HCOO]- 675.04570 234.2
[M+CH3COO]- 689.06135 249.9
[M+Na-2H]- 651.02217 266.6
[M]+ 630.04695 282.2
[M]- 630.04805 282.2
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.