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

13
Patents

195.04509 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05237 138.1
[M+Na]+ 218.03431 149.4
[M-H]- 194.03781 142.2
[M+NH4]+ 213.07891 159.0
[M+K]+ 234.00825 145.9
[M+H-H2O]+ 178.04235 132.4
[M+HCOO]- 240.04329 157.7
[M+CH3COO]- 254.05894 152.7
[M+Na-2H]- 216.01976 146.8
[M]+ 195.04454 144.2
[M]- 195.04564 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