CID 57334624

1374507-23-9

Structural Information

Molecular Formula
C16H16ClF3N4O2
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=C1)NC2=NC(=NC=C2C(F)(F)F)Cl
InChI
InChI=1S/C16H16ClF3N4O2/c1-15(2,3)26-14(25)23-10-6-4-5-9(7-10)22-12-11(16(18,19)20)8-21-13(17)24-12/h4-8H,1-3H3,(H,23,25)(H,21,22,24)
InChIKey
LEKSPBMQHCLAEB-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

388.0914 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09868 186.7
[M+Na]+ 411.08062 195.1
[M-H]- 387.08412 187.4
[M+NH4]+ 406.12522 196.1
[M+K]+ 427.05456 189.5
[M+H-H2O]+ 371.08866 175.6
[M+HCOO]- 433.08960 198.4
[M+CH3COO]- 447.10525 220.9
[M+Na-2H]- 409.06607 191.0
[M]+ 388.09085 186.2
[M]- 388.09195 186.2
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