CID 512406

9-ethoxy-1-pent-2-ynyl-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C18H20N2O2S
SMILES
CCC#CCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OCC
InChI
InChI=1S/C18H20N2O2S/c1-3-5-6-10-20-11-9-19-18(21)17-16(20)14-12-13(22-4-2)7-8-15(14)23-17/h7-8,12H,3-4,9-11H2,1-2H3,(H,19,21)
InChIKey
ZUULSMRHZMGMJH-UHFFFAOYSA-N
Compound name
9-ethoxy-1-pent-2-ynyl-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

0
Patents

328.12454 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13182 179.8
[M+Na]+ 351.11376 190.1
[M-H]- 327.11726 181.1
[M+NH4]+ 346.15836 193.0
[M+K]+ 367.08770 185.2
[M+H-H2O]+ 311.12180 167.6
[M+HCOO]- 373.12274 186.9
[M+CH3COO]- 387.13839 187.7
[M+Na-2H]- 349.09921 178.4
[M]+ 328.12399 175.6
[M]- 328.12509 175.6
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.