CID 512404

Schembl6314257

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CC(C)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OC
InChI
InChI=1S/C16H20N2O2S/c1-10(2)9-18-7-6-17-16(19)15-14(18)12-8-11(20-3)4-5-13(12)21-15/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)
InChIKey
SHZXZDXMUMDEIL-UHFFFAOYSA-N
Compound name
9-methoxy-1-(2-methylpropyl)-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

304.12454 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13182 169.6
[M+Na]+ 327.11376 177.4
[M-H]- 303.11726 172.9
[M+NH4]+ 322.15836 185.4
[M+K]+ 343.08770 176.5
[M+H-H2O]+ 287.12180 163.5
[M+HCOO]- 349.12274 181.1
[M+CH3COO]- 363.13839 179.8
[M+Na-2H]- 325.09921 169.3
[M]+ 304.12399 170.4
[M]- 304.12509 170.4
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

No patent data available for this compound.