CID 371809

Nsc646275

Structural Information

Molecular Formula
C19H11F3N4
SMILES
C1=CC=C(C=C1)C2=NC=CC3=C2NC4=C3C5=C(C=C4)NC(=N5)C(F)(F)F
InChI
InChI=1S/C19H11F3N4/c20-19(21,22)18-25-13-7-6-12-14(17(13)26-18)11-8-9-23-15(16(11)24-12)10-4-2-1-3-5-10/h1-9,24H,(H,25,26)
InChIKey
ZWLDDIQDXGULCE-UHFFFAOYSA-N
Compound name
12-phenyl-4-(trifluoromethyl)-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.09357 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10085 179.5
[M+Na]+ 375.08279 193.2
[M-H]- 351.08629 179.9
[M+NH4]+ 370.12739 192.8
[M+K]+ 391.05673 182.9
[M+H-H2O]+ 335.09083 168.3
[M+HCOO]- 397.09177 192.7
[M+CH3COO]- 411.10742 189.3
[M+Na-2H]- 373.06824 184.3
[M]+ 352.09302 178.1
[M]- 352.09412 178.1
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.