CID 3077095

Ethyl 6-((((1-phenyl-1h-tetrazol-5-yl)thio)acetyl)amino)hexanoate

Structural Information

Molecular Formula
C17H23N5O3S
SMILES
CCOC(=O)CCCCCNC(=O)CSC1=NN=NN1C2=CC=CC=C2
InChI
InChI=1S/C17H23N5O3S/c1-2-25-16(24)11-7-4-8-12-18-15(23)13-26-17-19-20-21-22(17)14-9-5-3-6-10-14/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3,(H,18,23)
InChIKey
ILAJCAUBTRDVFM-UHFFFAOYSA-N
Compound name
ethyl 6-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.15216 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.15944 187.8
[M+Na]+ 400.14138 193.2
[M-H]- 376.14488 189.0
[M+NH4]+ 395.18598 196.2
[M+K]+ 416.11532 188.8
[M+H-H2O]+ 360.14942 177.4
[M+HCOO]- 422.15036 201.9
[M+CH3COO]- 436.16601 216.1
[M+Na-2H]- 398.12683 187.1
[M]+ 377.15161 194.0
[M]- 377.15271 194.0
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.