CID 49768592

Norbornan-2-yl (e)-3-(3,4-dihydroxy-5-nitro-phenyl)prop-2-enoate

Structural Information

Molecular Formula
C16H17NO6
SMILES
C1CC2CC1CC2OC(=O)/C=C/C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H17NO6/c18-13-7-10(6-12(16(13)20)17(21)22)2-4-15(19)23-14-8-9-1-3-11(14)5-9/h2,4,6-7,9,11,14,18,20H,1,3,5,8H2/b4-2+
InChIKey
YTBNJAILJHEZSK-DUXPYHPUSA-N
Compound name
2-bicyclo[2.2.1]heptanyl (E)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.1056 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11288 172.5
[M+Na]+ 342.09482 176.9
[M-H]- 318.09832 176.0
[M+NH4]+ 337.13942 189.4
[M+K]+ 358.06876 169.4
[M+H-H2O]+ 302.10286 172.2
[M+HCOO]- 364.10380 190.8
[M+CH3COO]- 378.11945 194.9
[M+Na-2H]- 340.08027 173.7
[M]+ 319.10505 170.2
[M]- 319.10615 170.2
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

No patent data available for this compound.