CID 512402

Schembl6319365

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
CN1CCN(C2=C(C1=O)SC3=C2C=C(C=C3)OC)CC=C
InChI
InChI=1S/C16H18N2O2S/c1-4-7-18-9-8-17(2)16(19)15-14(18)12-10-11(20-3)5-6-13(12)21-15/h4-6,10H,1,7-9H2,2-3H3
InChIKey
AIHBTPONIJELKA-UHFFFAOYSA-N
Compound name
9-methoxy-4-methyl-1-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

302.1089 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11618 169.3
[M+Na]+ 325.09812 178.9
[M-H]- 301.10162 174.1
[M+NH4]+ 320.14272 186.1
[M+K]+ 341.07206 177.6
[M+H-H2O]+ 285.10616 163.1
[M+HCOO]- 347.10710 183.3
[M+CH3COO]- 361.12275 180.5
[M+Na-2H]- 323.08357 169.5
[M]+ 302.10835 172.0
[M]- 302.10945 172.0
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

patents stripe