CID 3071175

87474-42-8

Structural Information

Molecular Formula
C14H13N3S
SMILES
C1C(NC2=C(C=CC=N2)NC1=S)C3=CC=CC=C3
InChI
InChI=1S/C14H13N3S/c18-13-9-12(10-5-2-1-3-6-10)17-14-11(16-13)7-4-8-15-14/h1-8,12H,9H2,(H,15,17)(H,16,18)
InChIKey
APSLTQQNGXWDEW-UHFFFAOYSA-N
Compound name
4-phenyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.08302 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09030 157.4
[M+Na]+ 278.07224 169.6
[M+NH4]+ 273.11684 165.0
[M+K]+ 294.04618 161.5
[M-H]- 254.07574 160.2
[M+Na-2H]- 276.05769 164.3
[M]+ 255.08247 160.4
[M]- 255.08357 160.4
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.