CID 521099

3,5-bis(trifluoromethyl)benzylamine

Structural Information

Molecular Formula
C9H7F6N
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CN
InChI
InChI=1S/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2
InChIKey
DHVHORCFFOSRBP-UHFFFAOYSA-N
Compound name
[3,5-bis(trifluoromethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1337
Patents

243.04826 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.055536 145.1
[M+Na]+ 266.037478 154.9
[M-H]- 242.040984 141.2
[M+NH4]+ 261.082083 162.4
[M+K]+ 282.011418 150.8
[M+H-H2O]+ 226.045520 135.0
[M+HCOO]- 288.046461 160.4
[M+CH3COO]- 302.062111 194.3
[M+Na-2H]- 264.022926 148.8
[M]+ 243.04771142 135.3
[M]- 243.04880858 135.3
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