CID 512400

Schembl6312286

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CC(=C)CN1CCN(C(=O)C2=C1C3=C(S2)C=CC(=C3)OC)C
InChI
InChI=1S/C17H20N2O2S/c1-11(2)10-19-8-7-18(3)17(20)16-15(19)13-9-12(21-4)5-6-14(13)22-16/h5-6,9H,1,7-8,10H2,2-4H3
InChIKey
RKJNTVIYAVPPDV-UHFFFAOYSA-N
Compound name
9-methoxy-4-methyl-1-(2-methylprop-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

316.12454 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 172.9
[M+Na]+ 339.11376 181.7
[M-H]- 315.11726 177.6
[M+NH4]+ 334.15836 189.0
[M+K]+ 355.08770 180.8
[M+H-H2O]+ 299.12180 166.7
[M+HCOO]- 361.12274 185.5
[M+CH3COO]- 375.13839 183.6
[M+Na-2H]- 337.09921 171.8
[M]+ 316.12399 175.4
[M]- 316.12509 175.4
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