CID 135542321

Brn 1000837

Structural Information

Molecular Formula
C15H14N2OS
SMILES
CCC1=CC2=C(S1)NC(=O)CN=C2C3=CC=CC=C3
InChI
InChI=1S/C15H14N2OS/c1-2-11-8-12-14(10-6-4-3-5-7-10)16-9-13(18)17-15(12)19-11/h3-8H,2,9H2,1H3,(H,17,18)
InChIKey
DYYPBVQCJWDDLT-UHFFFAOYSA-N
Compound name
7-ethyl-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.08267 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.089946 162.4
[M+Na]+ 293.071888 170.3
[M-H]- 269.075394 167.8
[M+NH4]+ 288.116493 178.1
[M+K]+ 309.045828 168.5
[M+H-H2O]+ 253.079930 155.4
[M+HCOO]- 315.080871 176.6
[M+CH3COO]- 329.096521 173.2
[M+Na-2H]- 291.057336 163.0
[M]+ 270.08212142 160.3
[M]- 270.08321858 160.3
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

No patent data available for this compound.