CID 3071568

Brn 4809748

Structural Information

Molecular Formula
C13H14N4S
SMILES
CCCSC1=NC2=CC=CC=C2N3C=NN=C3C1
InChI
InChI=1S/C13H14N4S/c1-2-7-18-13-8-12-16-14-9-17(12)11-6-4-3-5-10(11)15-13/h3-6,9H,2,7-8H2,1H3
InChIKey
HMXNVRRXMCDBNK-UHFFFAOYSA-N
Compound name
5-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0939 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10118 157.2
[M+Na]+ 281.08312 167.4
[M-H]- 257.08662 159.4
[M+NH4]+ 276.12772 172.9
[M+K]+ 297.05706 165.7
[M+H-H2O]+ 241.09116 148.4
[M+HCOO]- 303.09210 170.7
[M+CH3COO]- 317.10775 168.4
[M+Na-2H]- 279.06857 161.3
[M]+ 258.09335 158.8
[M]- 258.09445 158.8
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.