CID 91663001

1807937-65-0

Structural Information

Molecular Formula
C12H18ClNO
SMILES
C[C@H](CNC(C)CC1=CC=C(C=C1)Cl)O
InChI
InChI=1S/C12H18ClNO/c1-9(14-8-10(2)15)7-11-3-5-12(13)6-4-11/h3-6,9-10,14-15H,7-8H2,1-2H3/t9?,10-/m1/s1
InChIKey
WTMYRZFEAKUNDJ-QVDQXJPCSA-N
Compound name
(2R)-1-[1-(4-chlorophenyl)propan-2-ylamino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.1077 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.114976 152.1
[M+Na]+ 250.096918 158.1
[M-H]- 226.100424 153.9
[M+NH4]+ 245.141523 170.2
[M+K]+ 266.070858 153.9
[M+H-H2O]+ 210.104960 146.9
[M+HCOO]- 272.105901 168.9
[M+CH3COO]- 286.121551 191.3
[M+Na-2H]- 248.082366 154.8
[M]+ 227.10715142 153.1
[M]- 227.10824858 153.1
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.