CID 458972

Schembl10649262

Structural Information

Molecular Formula
C11H9NO6
SMILES
C=CCOC(=O)C1=C(C=CC=C1[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H9NO6/c1-2-6-18-11(15)9-7(10(13)14)4-3-5-8(9)12(16)17/h2-5H,1,6H2,(H,13,14)
InChIKey
HCMPNATVDZLFJL-UHFFFAOYSA-N
Compound name
3-nitro-2-prop-2-enoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

251.04298 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.05026 150.2
[M+Na]+ 274.03220 156.9
[M-H]- 250.03570 152.8
[M+NH4]+ 269.07680 165.5
[M+K]+ 290.00614 151.2
[M+H-H2O]+ 234.04024 148.7
[M+HCOO]- 296.04118 173.2
[M+CH3COO]- 310.05683 184.4
[M+Na-2H]- 272.01765 154.5
[M]+ 251.04243 150.7
[M]- 251.04353 150.7
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