CID 755673

521937-07-5

Structural Information

Molecular Formula
C12H11NO3
SMILES
C1CC2=C(C(=O)NC1)OC3=C2C=C(C=C3)O
InChI
InChI=1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-12(15)11(8)16-10/h3-4,6,14H,1-2,5H2,(H,13,15)
InChIKey
AACFPJSJOWQNBN-UHFFFAOYSA-N
Compound name
7-hydroxy-2,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepin-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

86
Patents

217.0739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 144.4
[M+Na]+ 240.06312 155.3
[M+NH4]+ 235.10772 151.8
[M+K]+ 256.03706 153.0
[M-H]- 216.06662 146.3
[M+Na-2H]- 238.04857 148.0
[M]+ 217.07335 146.4
[M]- 217.07445 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe