CID 512399

1-(2-methylallyl)-9-propoxy-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C18H22N2O2S
SMILES
CCCOC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC(=C)C
InChI
InChI=1S/C18H22N2O2S/c1-4-9-22-13-5-6-15-14(10-13)16-17(23-15)18(21)19-7-8-20(16)11-12(2)3/h5-6,10H,2,4,7-9,11H2,1,3H3,(H,19,21)
InChIKey
VKGJKZDKFSFCEM-UHFFFAOYSA-N
Compound name
1-(2-methylprop-2-enyl)-9-propoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1402 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14748 177.7
[M+Na]+ 353.12942 184.9
[M-H]- 329.13292 180.6
[M+NH4]+ 348.17402 192.4
[M+K]+ 369.10336 183.0
[M+H-H2O]+ 313.13746 171.3
[M+HCOO]- 375.13840 188.7
[M+CH3COO]- 389.15405 187.1
[M+Na-2H]- 351.11487 176.4
[M]+ 330.13965 178.5
[M]- 330.14075 178.5
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.