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]+ 444.147536 205.5
[M+Na]+ 466.129478 211.5
[M-H]- 442.132984 213.1
[M+NH4]+ 461.174083 215.7
[M+K]+ 482.103418 215.6
[M+H-H2O]+ 426.137520 202.0
[M+HCOO]- 488.138461 217.9
[M+CH3COO]- 502.154111 235.4
[M+Na-2H]- 464.114926 204.0
[M]+ 443.13971142 209.2
[M]- 443.14080858 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.