CID 84654058

5-(1,1-difluoroethyl)-2-methylaniline

Structural Information

Molecular Formula
C9H11F2N
SMILES
CC1=C(C=C(C=C1)C(C)(F)F)N
InChI
InChI=1S/C9H11F2N/c1-6-3-4-7(5-8(6)12)9(2,10)11/h3-5H,12H2,1-2H3
InChIKey
PBZKASLVLMSUCQ-UHFFFAOYSA-N
Compound name
5-(1,1-difluoroethyl)-2-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.08595 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09323 133.1
[M+Na]+ 194.07517 142.2
[M-H]- 170.07867 134.4
[M+NH4]+ 189.11977 153.6
[M+K]+ 210.04911 139.4
[M+H-H2O]+ 154.08321 126.5
[M+HCOO]- 216.08415 154.4
[M+CH3COO]- 230.09980 183.6
[M+Na-2H]- 192.06062 138.6
[M]+ 171.08540 129.2
[M]- 171.08650 129.2
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.