CID 512410

Schembl6314180

Structural Information

Molecular Formula
C19H22N2O2S
SMILES
CC(=C)CN1CCN(C(=O)C2=C1C3=C(S2)C=CC(=C3)OC)CC=C
InChI
InChI=1S/C19H22N2O2S/c1-5-8-20-9-10-21(12-13(2)3)17-15-11-14(23-4)6-7-16(15)24-18(17)19(20)22/h5-7,11H,1-2,8-10,12H2,3-4H3
InChIKey
ZYOQUMAJDJGCCR-UHFFFAOYSA-N
Compound name
9-methoxy-1-(2-methylprop-2-enyl)-4-prop-2-enyl-2,3-dihydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

342.1402 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14748 180.9
[M+Na]+ 365.12942 189.1
[M-H]- 341.13292 185.3
[M+NH4]+ 360.17402 195.9
[M+K]+ 381.10336 187.2
[M+H-H2O]+ 325.13746 174.4
[M+HCOO]- 387.13840 193.1
[M+CH3COO]- 401.15405 213.8
[M+Na-2H]- 363.11487 178.8
[M]+ 342.13965 183.3
[M]- 342.14075 183.3
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.