CID 172506

70224-86-1

Structural Information

Molecular Formula
C21H17BrN4O12S3
SMILES
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=CC(=C3)NC(=O)C(=C)Br)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H17BrN4O12S3/c1-9(22)21(29)24-11-3-5-16(40(33,34)35)14(7-11)25-26-19-17(41(36,37)38)8-12-15(39(30,31)32)6-4-13(23-10(2)27)18(12)20(19)28/h3-8,28H,1H2,2H3,(H,23,27)(H,24,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
OXCZGXWROSCXSM-UHFFFAOYSA-N
Compound name
4-acetamido-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

691.9188 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.92608 235.2
[M+Na]+ 714.90802 240.5
[M+NH4]+ 709.95262 238.4
[M+K]+ 730.88196 238.0
[M-H]- 690.91152 232.7
[M+Na-2H]- 712.89347 256.6
[M]+ 691.91825 236.6
[M]- 691.91935 236.6
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.