CID 11252564

2-(3-chloropropyl)-1,3-benzoxazole

Structural Information

Molecular Formula
C10H10ClNO
SMILES
C1=CC=C2C(=C1)N=C(O2)CCCCl
InChI
InChI=1S/C10H10ClNO/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7H2
InChIKey
NCCSSFGYRMYCFK-UHFFFAOYSA-N
Compound name
2-(3-chloropropyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

195.04509 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.052366 138.1
[M+Na]+ 218.034308 149.4
[M-H]- 194.037814 142.2
[M+NH4]+ 213.078913 159.0
[M+K]+ 234.008248 145.9
[M+H-H2O]+ 178.042350 132.4
[M+HCOO]- 240.043291 157.7
[M+CH3COO]- 254.058941 152.7
[M+Na-2H]- 216.019756 146.8
[M]+ 195.04454142 144.2
[M]- 195.04563858 144.2
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