CID 166131

70210-41-2

Structural Information

Molecular Formula
C19H15BrN4O7S2
SMILES
C=C(C(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)N)Br
InChI
InChI=1S/C19H15BrN4O7S2/c1-10(20)19(25)22-12-3-7-17(33(29,30)31)16(9-12)23-24-18-14-5-4-13(32(26,27)28)8-11(14)2-6-15(18)21/h2-9H,1,21H2,(H,22,25)(H,26,27,28)(H,29,30,31)
InChIKey
PHHQWSNEXDKYHR-UHFFFAOYSA-N
Compound name
6-amino-5-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

553.95654 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.96382 192.8
[M+Na]+ 576.94576 199.7
[M-H]- 552.94926 199.9
[M+NH4]+ 571.99036 200.1
[M+K]+ 592.91970 186.6
[M+H-H2O]+ 536.95380 188.9
[M+HCOO]- 598.95474 202.2
[M+CH3COO]- 612.97039 246.3
[M+Na-2H]- 574.93121 201.7
[M]+ 553.95599 212.8
[M]- 553.95709 212.8
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.