CID 39807

Brn 2769207

Structural Information

Molecular Formula
C16H23NO5
SMILES
COC1=C(C(=C2CC(CCCC2=C1)NC(=O)OC)OC)OC
InChI
InChI=1S/C16H23NO5/c1-19-13-8-10-6-5-7-11(17-16(18)22-4)9-12(10)14(20-2)15(13)21-3/h8,11H,5-7,9H2,1-4H3,(H,17,18)
InChIKey
BNPWEZZZLIFSAA-UHFFFAOYSA-N
Compound name
methyl N-(2,3,4-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.15762 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.16490 166.3
[M+Na]+ 332.14684 170.9
[M-H]- 308.15034 171.9
[M+NH4]+ 327.19144 181.4
[M+K]+ 348.12078 175.4
[M+H-H2O]+ 292.15488 160.6
[M+HCOO]- 354.15582 186.2
[M+CH3COO]- 368.17147 209.5
[M+Na-2H]- 330.13229 168.7
[M]+ 309.15707 168.0
[M]- 309.15817 168.0
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.