CID 118042

Brn 0796775

Structural Information

Molecular Formula
C13H17ClN2O
SMILES
CCOC(C1=CC(=CC=C1)Cl)C2=NCCCN2
InChI
InChI=1S/C13H17ClN2O/c1-2-17-12(13-15-7-4-8-16-13)10-5-3-6-11(14)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3,(H,15,16)
InChIKey
WYRDRPRHTLDEAT-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)-ethoxymethyl]-1,4,5,6-tetrahydropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.10294 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11022 156.4
[M+Na]+ 275.09216 162.2
[M-H]- 251.09566 157.9
[M+NH4]+ 270.13676 170.4
[M+K]+ 291.06610 157.0
[M+H-H2O]+ 235.10020 148.0
[M+HCOO]- 297.10114 168.6
[M+CH3COO]- 311.11679 190.2
[M+Na-2H]- 273.07761 160.2
[M]+ 252.10239 154.5
[M]- 252.10349 154.5
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

patents stripe