CID 9837701

1-[2,5-bis(trifluoromethyl)phenyl]methanamine hydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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

No literature data available for this compound.

Patent stripe

patents stripe