CID 129894375

Acid brown 97

Structural Information

Molecular Formula
C18H12N6O10S
SMILES
C1=CC(=CC=C1N/N=C/2\C=CC(=O)/C(=N\NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)/C2=O)S(=O)(=O)O
InChI
InChI=1S/C18H12N6O10S/c25-15-6-5-12(20-19-9-1-3-11(4-2-9)35(32,33)34)18(27)16(15)22-21-13-7-10(23(28)29)8-14(17(13)26)24(30)31/h1-8,19,21,26H,(H,32,33,34)/b20-12+,22-16+
InChIKey
UQZBQUHDBUPCQE-SBWXTIMHSA-N
Compound name
4-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

504.03357 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.04085 202.0
[M+Na]+ 527.02279 203.1
[M-H]- 503.02629 210.9
[M+NH4]+ 522.06739 203.6
[M+K]+ 542.99673 191.5
[M+H-H2O]+ 487.03083 198.3
[M+HCOO]- 549.03177 224.1
[M+CH3COO]- 563.04742 231.5
[M+Na-2H]- 525.00824 214.2
[M]+ 504.03302 199.2
[M]- 504.03412 199.2
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.