CID 71512108

Im156 free base

Structural Information

Molecular Formula
C13H16F3N5O
SMILES
C1CCN(C1)/C(=N/C(=NC2=CC=C(C=C2)OC(F)(F)F)N)/N
InChI
InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)
InChIKey
NGFUHJWVBKTNOE-UHFFFAOYSA-N
Compound name
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

9
Patents

315.1307 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13798 166.6
[M+Na]+ 338.11992 170.6
[M-H]- 314.12342 169.4
[M+NH4]+ 333.16452 180.7
[M+K]+ 354.09386 168.2
[M+H-H2O]+ 298.12796 155.0
[M+HCOO]- 360.12890 187.7
[M+CH3COO]- 374.14455 214.6
[M+Na-2H]- 336.10537 167.9
[M]+ 315.13015 157.7
[M]- 315.13125 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe