CID 3045227

Ro60-0175

Structural Information

Molecular Formula
C11H12ClFN2
SMILES
C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N
InChI
InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1
InChIKey
XJJZQXUGLLXTHO-ZETCQYMHSA-N
Compound name
(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

97
References

53
Patents

226.0673 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07458 146.7
[M+Na]+ 249.05652 158.2
[M-H]- 225.06002 148.9
[M+NH4]+ 244.10112 167.5
[M+K]+ 265.03046 152.5
[M+H-H2O]+ 209.06456 140.2
[M+HCOO]- 271.06550 165.1
[M+CH3COO]- 285.08115 192.0
[M+Na-2H]- 247.04197 150.3
[M]+ 226.06675 148.6
[M]- 226.06785 148.6
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