CID 6437729

Einecs 233-778-7

Structural Information

Molecular Formula
C14H11NO5S
SMILES
C1=CC=C(C=C1)/C=C/C2=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)/b7-6+
InChIKey
GTTBJBSBKJKGHC-VOTSOKGWSA-N
Compound name
5-nitro-2-[(E)-2-phenylethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

literature stripe

Patent stripe

patents stripe