CID 122528598

4-[5-(heptafluoropropyl)-1h-1,2,4-triazol-3-yl]aniline

Structural Information

Molecular Formula
C11H7F7N4
SMILES
C1=CC(=CC=C1C2=NNC(=N2)C(C(C(F)(F)F)(F)F)(F)F)N
InChI
InChI=1S/C11H7F7N4/c12-9(13,10(14,15)11(16,17)18)8-20-7(21-22-8)5-1-3-6(19)4-2-5/h1-4H,19H2,(H,20,21,22)
InChIKey
XVRXVWFWFXRWSP-UHFFFAOYSA-N
Compound name
4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-yl]aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

328.0559 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06318 164.6
[M+Na]+ 351.04512 174.5
[M-H]- 327.04862 157.9
[M+NH4]+ 346.08972 175.0
[M+K]+ 367.01906 168.1
[M+H-H2O]+ 311.05316 151.3
[M+HCOO]- 373.05410 173.2
[M+CH3COO]- 387.06975 205.4
[M+Na-2H]- 349.03057 167.9
[M]+ 328.05535 152.2
[M]- 328.05645 152.2
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