CID 3062262

80472-88-4

Structural Information

Molecular Formula
C17H25N5OS
SMILES
CCC1=CC=C(C=C1)N2C(=NN=N2)CSCCC(=O)N(CC)CC
InChI
InChI=1S/C17H25N5OS/c1-4-14-7-9-15(10-8-14)22-16(18-19-20-22)13-24-12-11-17(23)21(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3
InChIKey
YGJPZHHSAQYFEG-UHFFFAOYSA-N
Compound name
N,N-diethyl-3-[[1-(4-ethylphenyl)tetrazol-5-yl]methylsulfanyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

347.17798 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.18526 183.5
[M+Na]+ 370.16720 190.5
[M-H]- 346.17070 186.4
[M+NH4]+ 365.21180 194.4
[M+K]+ 386.14114 186.3
[M+H-H2O]+ 330.17524 173.2
[M+HCOO]- 392.17618 198.4
[M+CH3COO]- 406.19183 217.1
[M+Na-2H]- 368.15265 181.9
[M]+ 347.17743 190.1
[M]- 347.17853 190.1
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

patents stripe