CID 2823419

Hms1666a13

Structural Information

Molecular Formula

C₁₅H₁₆N₄O₂S

SMILES

C1=CC=C2C(=C1)N=NN2CC(=O)NCCSCC3=CC=CO3

InChI

InChI=1S/C15H16N4O2S/c20-15(16-7-9-22-11-12-4-3-8-21-12)10-19-14-6-2-1-5-13(14)17-18-19/h1-6,8H,7,9-11H2,(H,16,20)

InChIKey

UCFSWBUWBQLNEJ-UHFFFAOYSA-N

Compound name

2-(benzotriazol-1-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 316.0994 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.106676	170.3
[M+Na]+	339.088618	179.7
[M-H]-	315.092124	175.7
[M+NH4]+	334.133223	184.6
[M+K]+	355.062558	176.4
[M+H-H2O]+	299.096660	162.3
[M+HCOO]-	361.097601	188.5
[M+CH3COO]-	375.113251	181.9
[M+Na-2H]-	337.074066	172.8
[M]+	316.09885142	177.4
[M]-	316.09994858	177.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.