CID 6448162

Isonitrinic acid e

Structural Information

Molecular Formula
C9H7NO3
SMILES
[C-]#[N+]C1=CCC2(C1O2)/C=C/C(=O)O
InChI
InChI=1S/C9H7NO3/c1-10-6-2-4-9(8(6)13-9)5-3-7(11)12/h2-3,5,8H,4H2,(H,11,12)/b5-3+
InChIKey
NWXXRSALAADDFI-HWKANZROSA-N
Compound name
(E)-3-(4-isocyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

177.04259 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 140.5
[M+Na]+ 200.03181 152.6
[M+NH4]+ 195.07641 146.8
[M+K]+ 216.00575 147.6
[M-H]- 176.03531 141.7
[M+Na-2H]- 198.01726 144.0
[M]+ 177.04204 142.8
[M]- 177.04314 142.8
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