CID 263750

Nsc98417

Structural Information

Molecular Formula
C13H16O3
SMILES
CC1(CCCOC2=C1C=C(C=C2)C(=O)O)C
InChI
InChI=1S/C13H16O3/c1-13(2)6-3-7-16-11-5-4-9(12(14)15)8-10(11)13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKey
VRWBQCZXYJBZMO-UHFFFAOYSA-N
Compound name
5,5-dimethyl-3,4-dihydro-2H-1-benzoxepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 143.4
[M+Na]+ 243.09916 149.2
[M-H]- 219.10266 148.5
[M+NH4]+ 238.14376 161.8
[M+K]+ 259.07310 151.9
[M+H-H2O]+ 203.10720 139.4
[M+HCOO]- 265.10814 160.6
[M+CH3COO]- 279.12379 188.3
[M+Na-2H]- 241.08461 149.5
[M]+ 220.10939 140.4
[M]- 220.11049 140.4
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.