CID 512567

7-sec-butyl-3-methoxy-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CCC(C)[C@H]1CNC2=C(C(=O)N1)SC3=C2C=C(C=C3)OC
InChI
InChI=1S/C16H20N2O2S/c1-4-9(2)12-8-17-14-11-7-10(20-3)5-6-13(11)21-15(14)16(19)18-12/h5-7,9,12,17H,4,8H2,1-3H3,(H,18,19)/t9?,12-/m1/s1
InChIKey
RZKDGWRRBLNNCG-FFFFSGIJSA-N
Compound name
(3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.12454 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13182 169.9
[M+Na]+ 327.11376 177.2
[M-H]- 303.11726 171.9
[M+NH4]+ 322.15836 185.0
[M+K]+ 343.08770 175.7
[M+H-H2O]+ 287.12180 164.1
[M+HCOO]- 349.12274 180.0
[M+CH3COO]- 363.13839 179.5
[M+Na-2H]- 325.09921 169.3
[M]+ 304.12399 169.1
[M]- 304.12509 169.1
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.