CID 57163

Brn 5655431

Structural Information

Molecular Formula
C23H25NO6S
SMILES
COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)OC=C)OC)OC
InChI
InChI=1S/C23H25NO6S/c1-6-30-23(26)24-16-9-7-13-11-18(27-2)21(28-3)22(29-4)20(13)14-8-10-19(31-5)17(25)12-15(14)16/h6,8,10-12,16H,1,7,9H2,2-5H3,(H,24,26)
InChIKey
QNPQOSKMAOKAKA-UHFFFAOYSA-N
Compound name
ethenyl N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

443.14026 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.14754 205.5
[M+Na]+ 466.12948 211.5
[M-H]- 442.13298 213.1
[M+NH4]+ 461.17408 215.7
[M+K]+ 482.10342 215.6
[M+H-H2O]+ 426.13752 202.0
[M+HCOO]- 488.13846 217.9
[M+CH3COO]- 502.15411 235.4
[M+Na-2H]- 464.11493 204.0
[M]+ 443.13971 209.2
[M]- 443.14081 209.2
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

No patent data available for this compound.