CID 5273088

Chembl134949

Structural Information

Molecular Formula
C18H22N4O2
SMILES
CC1=CC=C(O1)CCCOC2=C(C=C(C=C2C)C3=NN(N=N3)C)C
InChI
InChI=1S/C18H22N4O2/c1-12-10-15(18-19-21-22(4)20-18)11-13(2)17(12)23-9-5-6-16-8-7-14(3)24-16/h7-8,10-11H,5-6,9H2,1-4H3
InChIKey
GFADXOATPKWKQD-UHFFFAOYSA-N
Compound name
5-[3,5-dimethyl-4-[3-(5-methylfuran-2-yl)propoxy]phenyl]-2-methyltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

326.1743 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18158 177.5
[M+Na]+ 349.16352 188.9
[M-H]- 325.16702 184.4
[M+NH4]+ 344.20812 189.1
[M+K]+ 365.13746 185.0
[M+H-H2O]+ 309.17156 167.5
[M+HCOO]- 371.17250 198.8
[M+CH3COO]- 385.18815 189.4
[M+Na-2H]- 347.14897 177.5
[M]+ 326.17375 185.7
[M]- 326.17485 185.7
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