CID 5457

Thonzylamine

Structural Information

Molecular Formula
C16H22N4O
SMILES
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2
InChI
InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
InChIKey
GULNIHOSWFYMRN-UHFFFAOYSA-N
Compound name
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyrimidin-2-ylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

41
References

2540
Patents

286.17935 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.18663 168.8
[M+Na]+ 309.16857 173.8
[M-H]- 285.17207 174.9
[M+NH4]+ 304.21317 182.0
[M+K]+ 325.14251 172.2
[M+H-H2O]+ 269.17661 157.8
[M+HCOO]- 331.17755 193.0
[M+CH3COO]- 345.19320 213.1
[M+Na-2H]- 307.15402 174.7
[M]+ 286.17880 172.4
[M]- 286.17990 172.4
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

No patent data available for this compound.