CID 59735029

693249-72-8

Structural Information

Molecular Formula
C13H17F3N2O2
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC(=C1)N)C(F)(F)F
InChI
InChI=1S/C13H17F3N2O2/c1-12(2,3)20-11(19)18-7-8-4-9(13(14,15)16)6-10(17)5-8/h4-6H,7,17H2,1-3H3,(H,18,19)
InChIKey
ITVMQUIBGJIBMO-UHFFFAOYSA-N
Compound name
tert-butyl N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

290.1242 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.131476 164.1
[M+Na]+ 313.113418 171.2
[M-H]- 289.116924 163.7
[M+NH4]+ 308.158023 179.4
[M+K]+ 329.087358 168.6
[M+H-H2O]+ 273.121460 155.6
[M+HCOO]- 335.122401 182.1
[M+CH3COO]- 349.138051 205.4
[M+Na-2H]- 311.098866 167.0
[M]+ 290.12365142 160.2
[M]- 290.12474858 160.2
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

patents stripe