CID 512401

9-hydroxy-1-(2-methylallyl)-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C15H16N2O2S
SMILES
CC(=C)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)O
InChI
InChI=1S/C15H16N2O2S/c1-9(2)8-17-6-5-16-15(19)14-13(17)11-7-10(18)3-4-12(11)20-14/h3-4,7,18H,1,5-6,8H2,2H3,(H,16,19)
InChIKey
JRKNMFDOUIQFTR-UHFFFAOYSA-N
Compound name
9-hydroxy-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

0
Patents

288.09326 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10054 165.3
[M+Na]+ 311.08248 173.3
[M-H]- 287.08598 167.5
[M+NH4]+ 306.12708 181.0
[M+K]+ 327.05642 171.4
[M+H-H2O]+ 271.09052 159.8
[M+HCOO]- 333.09146 175.9
[M+CH3COO]- 347.10711 175.3
[M+Na-2H]- 309.06793 165.1
[M]+ 288.09271 163.5
[M]- 288.09381 163.5
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.