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 158.1
[M+Na]+ 278.07224 164.7
[M-H]- 254.07574 159.9
[M+NH4]+ 273.11684 170.3
[M+K]+ 294.04618 161.6
[M+H-H2O]+ 238.08028 149.8
[M+HCOO]- 300.08122 167.7
[M+CH3COO]- 314.09687 167.1
[M+Na-2H]- 276.05769 161.4
[M]+ 255.08247 150.6
[M]- 255.08357 150.6
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.