CID 512391

Schembl6311611

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CC(=CCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OC)C
InChI
InChI=1S/C17H20N2O2S/c1-11(2)6-8-19-9-7-18-17(20)16-15(19)13-10-12(21-3)4-5-14(13)22-16/h4-6,10H,7-9H2,1-3H3,(H,18,20)
InChIKey
UGRQNXWIOQESDX-UHFFFAOYSA-N
Compound name
9-methoxy-1-(3-methylbut-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

316.12454 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 173.7
[M+Na]+ 339.11376 181.4
[M-H]- 315.11726 176.8
[M+NH4]+ 334.15836 189.0
[M+K]+ 355.08770 179.7
[M+H-H2O]+ 299.12180 167.5
[M+HCOO]- 361.12274 185.0
[M+CH3COO]- 375.13839 183.5
[M+Na-2H]- 337.09921 172.9
[M]+ 316.12399 174.1
[M]- 316.12509 174.1
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