CID 3071569

Brn 4818747

Structural Information

Molecular Formula
C14H14N4O2S
SMILES
CCOC(=O)CSC1=NC2=CC=CC=C2N3C=NN=C3C1
InChI
InChI=1S/C14H14N4O2S/c1-2-20-14(19)8-21-13-7-12-17-15-9-18(12)11-6-4-3-5-10(11)16-13/h3-6,9H,2,7-8H2,1H3
InChIKey
GWQWBGWPDSIXFL-UHFFFAOYSA-N
Compound name
ethyl 2-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-ylsulfanyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.08374 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.09102 167.3
[M+Na]+ 325.07296 176.4
[M-H]- 301.07646 169.5
[M+NH4]+ 320.11756 180.9
[M+K]+ 341.04690 175.9
[M+H-H2O]+ 285.08100 158.3
[M+HCOO]- 347.08194 180.0
[M+CH3COO]- 361.09759 177.6
[M+Na-2H]- 323.05841 170.3
[M]+ 302.08319 170.5
[M]- 302.08429 170.5
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.