CID 3063424

Erl-552

Structural Information

Molecular Formula
C14H19Cl2N
SMILES
CC1=CC=C(C=C1)CN2C(CCC2CCl)CCl
InChI
InChI=1S/C14H19Cl2N/c1-11-2-4-12(5-3-11)10-17-13(8-15)6-7-14(17)9-16/h2-5,13-14H,6-10H2,1H3
InChIKey
DNVOTVYWTLBHSA-UHFFFAOYSA-N
Compound name
2,5-bis(chloromethyl)-1-[(4-methylphenyl)methyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.08945 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09673 163.7
[M+Na]+ 294.07867 172.0
[M-H]- 270.08217 167.6
[M+NH4]+ 289.12327 182.0
[M+K]+ 310.05261 165.3
[M+H-H2O]+ 254.08671 157.0
[M+HCOO]- 316.08765 174.6
[M+CH3COO]- 330.10330 196.9
[M+Na-2H]- 292.06412 163.3
[M]+ 271.08890 165.1
[M]- 271.09000 165.1
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.