CID 516130

5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-propyl-isoxazole

Structural Information

Molecular Formula
C19H25N5O2
SMILES
CCCC1=NOC(=C1)CCCOC2=C(C=C(C=C2C)C3=NN(N=N3)C)C
InChI
InChI=1S/C19H25N5O2/c1-5-7-16-12-17(26-22-16)8-6-9-25-18-13(2)10-15(11-14(18)3)19-20-23-24(4)21-19/h10-12H,5-9H2,1-4H3
InChIKey
BGMBFSAZOKETIN-UHFFFAOYSA-N
Compound name
5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-propyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

355.20084 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20812 186.4
[M+Na]+ 378.19006 197.2
[M-H]- 354.19356 191.7
[M+NH4]+ 373.23466 195.3
[M+K]+ 394.16400 192.8
[M+H-H2O]+ 338.19810 175.3
[M+HCOO]- 400.19904 205.9
[M+CH3COO]- 414.21469 216.0
[M+Na-2H]- 376.17551 185.5
[M]+ 355.20029 195.2
[M]- 355.20139 195.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe