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]+ 303.181576 172.5
[M+Na]+ 325.163518 176.9
[M-H]- 301.167024 173.7
[M+NH4]+ 320.208123 183.7
[M+K]+ 341.137458 173.5
[M+H-H2O]+ 285.171560 162.6
[M+HCOO]- 347.172501 190.2
[M+CH3COO]- 361.188151 205.4
[M+Na-2H]- 323.148966 173.0
[M]+ 302.17375142 172.7
[M]- 302.17484858 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.