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

194
Patents

178.05042 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05770 137.1
[M+Na]+ 201.03964 147.2
[M-H]- 177.04314 141.9
[M+NH4]+ 196.08424 154.7
[M+K]+ 217.01358 145.2
[M+H-H2O]+ 161.04768 135.1
[M+HCOO]- 223.04862 159.5
[M+CH3COO]- 237.06427 181.2
[M+Na-2H]- 199.02509 143.6
[M]+ 178.04987 139.9
[M]- 178.05097 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.