CID 66937507

4-chloro-5-(trifluoromethoxy)benzene-1,2-diamine

Structural Information

Molecular Formula
C7H6ClF3N2O
SMILES
C1=C(C(=CC(=C1OC(F)(F)F)Cl)N)N
InChI
InChI=1S/C7H6ClF3N2O/c8-3-1-4(12)5(13)2-6(3)14-7(9,10)11/h1-2H,12-13H2
InChIKey
YSQAWXIJOLCDIC-UHFFFAOYSA-N
Compound name
4-chloro-5-(trifluoromethoxy)benzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

226.01207 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01935 140.4
[M+Na]+ 249.00129 151.1
[M-H]- 225.00479 140.1
[M+NH4]+ 244.04589 159.0
[M+K]+ 264.97523 146.5
[M+H-H2O]+ 209.00933 133.4
[M+HCOO]- 271.01027 157.3
[M+CH3COO]- 285.02592 191.1
[M+Na-2H]- 246.98674 144.3
[M]+ 226.01152 136.6
[M]- 226.01262 136.6
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