CID 16076438

N'-(1-adamantylmethyl)-n-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

Structural Information

Molecular Formula
C21H29F3N2
SMILES
C1C2CC3CC1CC(C2)(C3)CNCCNCC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C21H29F3N2/c22-21(23,24)19-3-1-15(2-4-19)13-25-5-6-26-14-20-10-16-7-17(11-20)9-18(8-16)12-20/h1-4,16-18,25-26H,5-14H2
InChIKey
YUNMZISQBMJSNI-UHFFFAOYSA-N
Compound name
N'-(1-adamantylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.22827 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.23555 187.3
[M+Na]+ 389.21749 187.2
[M-H]- 365.22099 180.5
[M+NH4]+ 384.26209 205.7
[M+K]+ 405.19143 180.9
[M+H-H2O]+ 349.22553 176.1
[M+HCOO]- 411.22647 190.3
[M+CH3COO]- 425.24212 191.5
[M+Na-2H]- 387.20294 195.6
[M]+ 366.22772 182.5
[M]- 366.22882 182.5
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.