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

94
Patents

177.04259 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 134.8
[M+Na]+ 200.031808 151.3
[M-H]- 176.035314 140.0
[M+NH4]+ 195.076413 152.0
[M+K]+ 216.005748 139.8
[M+H-H2O]+ 160.039850 131.4
[M+HCOO]- 222.040791 153.2
[M+CH3COO]- 236.056441 182.6
[M+Na-2H]- 198.017256 144.2
[M]+ 177.04204142 132.6
[M]- 177.04313858 132.6
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