CID 721045

4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)aniline

Structural Information

Molecular Formula
C14H11ClN2O
SMILES
CC1=CC2=C(C=C1)N=C(O2)C3=C(C=CC(=C3)N)Cl
InChI
InChI=1S/C14H11ClN2O/c1-8-2-5-12-13(6-8)18-14(17-12)10-7-9(16)3-4-11(10)15/h2-7H,16H2,1H3
InChIKey
POZZQIAFABBLQO-UHFFFAOYSA-N
Compound name
4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

258.056 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.063276 156.7
[M+Na]+ 281.045218 169.6
[M-H]- 257.048724 164.6
[M+NH4]+ 276.089823 174.9
[M+K]+ 297.019158 164.1
[M+H-H2O]+ 241.053260 150.0
[M+HCOO]- 303.054201 176.8
[M+CH3COO]- 317.069851 170.8
[M+Na-2H]- 279.030666 162.6
[M]+ 258.05545142 161.5
[M]- 258.05654858 161.5
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