CID 670670

N-(1h-1,2,3-benzotriazol-1-ylmethyl)-2,5-difluoroaniline

Structural Information

Molecular Formula
C13H10F2N4
SMILES
C1=CC=C2C(=C1)N=NN2CNC3=C(C=CC(=C3)F)F
InChI
InChI=1S/C13H10F2N4/c14-9-5-6-10(15)12(7-9)16-8-19-13-4-2-1-3-11(13)17-18-19/h1-7,16H,8H2
InChIKey
NCYKEJOUNOPSOW-UHFFFAOYSA-N
Compound name
N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

260.08734 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09462 153.4
[M+Na]+ 283.07656 165.0
[M-H]- 259.08006 155.5
[M+NH4]+ 278.12116 168.9
[M+K]+ 299.05050 158.7
[M+H-H2O]+ 243.08460 142.2
[M+HCOO]- 305.08554 175.1
[M+CH3COO]- 319.10119 165.6
[M+Na-2H]- 281.06201 160.5
[M]+ 260.08679 153.2
[M]- 260.08789 153.2
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