CID 3069768

3-(isopropylamino)-1-(6-(1-(1h-1,2,4-triazol-1-yl)vinyl)phenoxy)-2-propanol oxalate

Structural Information

Molecular Formula
C16H22N4O2
SMILES
CC(C)NCC(COC1=CC=CC=C1C(=C)N2C=NC=N2)O
InChI
InChI=1S/C16H22N4O2/c1-12(2)18-8-14(21)9-22-16-7-5-4-6-15(16)13(3)20-11-17-10-19-20/h4-7,10-12,14,18,21H,3,8-9H2,1-2H3
InChIKey
JCNYZDZUXDAOAB-UHFFFAOYSA-N
Compound name
1-(propan-2-ylamino)-3-[2-[1-(1,2,4-triazol-1-yl)ethenyl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1743 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.18158 172.5
[M+Na]+ 325.16352 176.9
[M-H]- 301.16702 173.7
[M+NH4]+ 320.20812 183.7
[M+K]+ 341.13746 173.5
[M+H-H2O]+ 285.17156 162.6
[M+HCOO]- 347.17250 190.2
[M+CH3COO]- 361.18815 205.4
[M+Na-2H]- 323.14897 173.0
[M]+ 302.17375 172.7
[M]- 302.17485 172.7
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

No patent data available for this compound.