CID 5470339

Nsc699785

Structural Information

Molecular Formula
C8H9NO6
SMILES
CCOC(=O)/C=C/C(=O)O/C=C/[N+](=O)[O-]
InChI
InChI=1S/C8H9NO6/c1-2-14-7(10)3-4-8(11)15-6-5-9(12)13/h3-6H,2H2,1H3/b4-3+,6-5+
InChIKey
ZVPAYRLMKLPZST-VNKDHWASSA-N
Compound name
1-O-ethyl 4-O-[(E)-2-nitroethenyl] (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.04298 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.05026 144.0
[M+Na]+ 238.03220 150.4
[M-H]- 214.03570 144.3
[M+NH4]+ 233.07680 161.6
[M+K]+ 254.00614 146.2
[M+H-H2O]+ 198.04024 143.4
[M+HCOO]- 260.04118 168.3
[M+CH3COO]- 274.05683 177.1
[M+Na-2H]- 236.01765 148.9
[M]+ 215.04243 146.2
[M]- 215.04353 146.2
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.