CID 6450225

Dermadin

Structural Information

Molecular Formula
C9H8NO3
SMILES
[CH-]=NC1=CC2C(C1)(O2)/C=C/C(=O)O
InChI
InChI=1S/C9H8NO3/c1-10-6-4-7-9(5-6,13-7)3-2-8(11)12/h1-4,7H,5H2,(H,11,12)/q-1/b3-2+
InChIKey
BUUCOHJDDQAACX-NSCUHMNNSA-N
Compound name
(E)-3-[3-(methanidylideneamino)-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

95
Patents

178.05042 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.057696 137.1
[M+Na]+ 201.039638 147.2
[M-H]- 177.043144 141.9
[M+NH4]+ 196.084243 154.7
[M+K]+ 217.013578 145.2
[M+H-H2O]+ 161.047680 135.1
[M+HCOO]- 223.048621 159.5
[M+CH3COO]- 237.064271 181.2
[M+Na-2H]- 199.025086 143.6
[M]+ 178.04987142 139.9
[M]- 178.05096858 139.9
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.