CID 135483926

Nsc374203

Structural Information

Molecular Formula
C13H14NO3
SMILES
CCC/[N+]/1=C/C2=CC=CC=C2OC(=O)/C=C1/O
InChI
InChI=1S/C13H13NO3/c1-2-7-14-9-10-5-3-4-6-11(10)17-13(16)8-12(14)15/h3-6,8-9H,2,7H2,1H3/p+1/b14-9-
InChIKey
KNBQSZNVJCEWLV-ZROIWOOFSA-O
Compound name
(3E,5Z)-4-hydroxy-5-propyl-1,5-benzoxazocin-5-ium-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.09737 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.10465 153.4
[M+Na]+ 255.08659 159.3
[M-H]- 231.09009 155.2
[M+NH4]+ 250.13119 160.7
[M+K]+ 271.06053 156.8
[M+H-H2O]+ 215.09463 150.6
[M+HCOO]- 277.09557 162.1
[M+CH3COO]- 291.11122 221.9
[M+Na-2H]- 253.07204 155.8
[M]+ 232.09682 154.0
[M]- 232.09792 154.0
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.