CID 64266723

3-chloro-5-(2,2,2-trifluoroethyl)-4h-1,2,4-triazole

Structural Information

Molecular Formula
C4H3ClF3N3
SMILES
C(C1=NC(=NN1)Cl)C(F)(F)F
InChI
InChI=1S/C4H3ClF3N3/c5-3-9-2(10-11-3)1-4(6,7)8/h1H2,(H,9,10,11)
InChIKey
LMJIQUPBRNUUOX-UHFFFAOYSA-N
Compound name
3-chloro-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

184.99677 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.00405 129.1
[M+Na]+ 207.98599 140.2
[M-H]- 183.98949 123.8
[M+NH4]+ 203.03059 146.9
[M+K]+ 223.95993 135.9
[M+H-H2O]+ 167.99403 120.1
[M+HCOO]- 229.99497 141.0
[M+CH3COO]- 244.01062 174.9
[M+Na-2H]- 205.97144 134.6
[M]+ 184.99622 125.4
[M]- 184.99732 125.4
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