CID 721037

3-(1,3-benzoxazol-2-yl)-4-chloroaniline

Structural Information

Molecular Formula
C13H9ClN2O
SMILES
C1=CC=C2C(=C1)N=C(O2)C3=C(C=CC(=C3)N)Cl
InChI
InChI=1S/C13H9ClN2O/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKey
ZSFXYTRJAYXWPQ-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-yl)-4-chloroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

244.04034 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04762 151.4
[M+Na]+ 267.02956 163.8
[M-H]- 243.03306 159.0
[M+NH4]+ 262.07416 169.8
[M+K]+ 283.00350 158.5
[M+H-H2O]+ 227.03760 144.6
[M+HCOO]- 289.03854 171.8
[M+CH3COO]- 303.05419 165.6
[M+Na-2H]- 265.01501 158.6
[M]+ 244.03979 155.5
[M]- 244.04089 155.5
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