CID 4380

Clorgiline

Structural Information

Molecular Formula
C13H15Cl2NO
SMILES
CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C
InChI
InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
InChIKey
BTFHLQRNAMSNLC-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1133
References

4493
Patents

271.05307 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.060346 157.1
[M+Na]+ 294.042288 168.0
[M-H]- 270.045794 159.7
[M+NH4]+ 289.086893 173.5
[M+K]+ 310.016228 161.4
[M+H-H2O]+ 254.050330 146.4
[M+HCOO]- 316.051271 167.7
[M+CH3COO]- 330.066921 208.4
[M+Na-2H]- 292.027736 159.5
[M]+ 271.05252142 157.6
[M]- 271.05361858 157.6
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