CID 512383

Schembl6312257

Structural Information

Molecular Formula
C16H18N2O2S
SMILES
CC(=C)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OC
InChI
InChI=1S/C16H18N2O2S/c1-10(2)9-18-7-6-17-16(19)15-14(18)12-8-11(20-3)4-5-13(12)21-15/h4-5,8H,1,6-7,9H2,2-3H3,(H,17,19)
InChIKey
WHNBHHAJLVXSDH-UHFFFAOYSA-N
Compound name
9-methoxy-1-(2-methylprop-2-enyl)-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

3
Patents

302.1089 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11618 169.2
[M+Na]+ 325.09812 177.2
[M-H]- 301.10162 172.5
[M+NH4]+ 320.14272 185.0
[M+K]+ 341.07206 175.8
[M+H-H2O]+ 285.10616 163.2
[M+HCOO]- 347.10710 180.8
[M+CH3COO]- 361.12275 179.4
[M+Na-2H]- 323.08357 168.9
[M]+ 302.10835 169.3
[M]- 302.10945 169.3
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

patents stripe