CID 112109

Benzenesulfonic acid, 5-nitro-2-(2-phenylethenyl)-, sodium salt

Structural Information

Molecular Formula
C14H11NO5S
SMILES
C1=CC=C(C=C1)C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C14H11NO5S/c16-15(17)13-9-8-12(14(10-13)21(18,19)20)7-6-11-4-2-1-3-5-11/h1-10H,(H,18,19,20)
InChIKey
GTTBJBSBKJKGHC-UHFFFAOYSA-N
Compound name
5-nitro-2-(2-phenylethenyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

305.0358 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.04308 165.4
[M+Na]+ 328.02502 172.1
[M-H]- 304.02852 171.1
[M+NH4]+ 323.06962 178.7
[M+K]+ 343.99896 162.9
[M+H-H2O]+ 288.03306 162.6
[M+HCOO]- 350.03400 183.5
[M+CH3COO]- 364.04965 189.9
[M+Na-2H]- 326.01047 171.5
[M]+ 305.03525 165.2
[M]- 305.03635 165.2
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

patents stripe