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 134.8
[M+Na]+ 200.03181 151.3
[M-H]- 176.03531 140.0
[M+NH4]+ 195.07641 152.0
[M+K]+ 216.00575 139.8
[M+H-H2O]+ 160.03985 131.4
[M+HCOO]- 222.04079 153.2
[M+CH3COO]- 236.05644 182.6
[M+Na-2H]- 198.01726 144.2
[M]+ 177.04204 132.6
[M]- 177.04314 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