CID 453258

133626-59-2

Structural Information

Molecular Formula
C15H15N3OS
SMILES
CN1C2=CC=CC=C2N(C3=C(C1=O)C=CC=N3)CSC
InChI
InChI=1S/C15H15N3OS/c1-17-12-7-3-4-8-13(12)18(10-20-2)14-11(15(17)19)6-5-9-16-14/h3-9H,10H2,1-2H3
InChIKey
RMMBEQOIXMTKHG-UHFFFAOYSA-N
Compound name
6-methyl-11-(methylsulfanylmethyl)pyrido[3,2-c][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.0936 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10088 164.1
[M+Na]+ 308.08282 173.5
[M-H]- 284.08632 167.1
[M+NH4]+ 303.12742 178.2
[M+K]+ 324.05676 172.2
[M+H-H2O]+ 268.09086 156.0
[M+HCOO]- 330.09180 176.1
[M+CH3COO]- 344.10745 174.6
[M+Na-2H]- 306.06827 168.1
[M]+ 285.09305 164.9
[M]- 285.09415 164.9
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.