CID 512424

Schembl6310763

Structural Information

Molecular Formula
C15H15FN2OS
SMILES
CC(=C)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)F
InChI
InChI=1S/C15H15FN2OS/c1-9(2)8-18-6-5-17-15(19)14-13(18)11-7-10(16)3-4-12(11)20-14/h3-4,7H,1,5-6,8H2,2H3,(H,17,19)
InChIKey
JEXACEAZEMOKTD-UHFFFAOYSA-N
Compound name
9-fluoro-1-(2-methylprop-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

290.0889 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09618 162.4
[M+Na]+ 313.07812 171.1
[M-H]- 289.08162 164.6
[M+NH4]+ 308.12272 178.7
[M+K]+ 329.05206 168.8
[M+H-H2O]+ 273.08616 155.8
[M+HCOO]- 335.08710 173.2
[M+CH3COO]- 349.10275 172.7
[M+Na-2H]- 311.06357 162.0
[M]+ 290.08835 160.0
[M]- 290.08945 160.0
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