CID 200350

1546-15-2

Structural Information

Molecular Formula
C12H13F3N3O2P
SMILES
C1CN1P(=O)(NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC3
InChI
InChI=1S/C12H13F3N3O2P/c13-12(14,15)10-3-1-2-9(8-10)11(19)16-21(20,17-4-5-17)18-6-7-18/h1-3,8H,4-7H2,(H,16,19,20)
InChIKey
TXIQRNNJDMODBD-UHFFFAOYSA-N
Compound name
N-[bis(aziridin-1-yl)phosphoryl]-3-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

319.06976 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07704 175.3
[M+Na]+ 342.05898 181.8
[M-H]- 318.06248 177.6
[M+NH4]+ 337.10358 176.6
[M+K]+ 358.03292 177.5
[M+H-H2O]+ 302.06702 163.8
[M+HCOO]- 364.06796 193.6
[M+CH3COO]- 378.08361 214.8
[M+Na-2H]- 340.04443 175.2
[M]+ 319.06921 175.3
[M]- 319.07031 175.3
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