CID 20157013

2,5,7-trichloro-1,3-benzoxazole

Structural Information

Molecular Formula
C7H2Cl3NO
SMILES
C1=C(C=C(C2=C1N=C(O2)Cl)Cl)Cl
InChI
InChI=1S/C7H2Cl3NO/c8-3-1-4(9)6-5(2-3)11-7(10)12-6/h1-2H
InChIKey
PWYDOMHIKFHJIW-UHFFFAOYSA-N
Compound name
2,5,7-trichloro-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

220.9202 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.92748 138.2
[M+Na]+ 243.90942 152.3
[M-H]- 219.91292 141.1
[M+NH4]+ 238.95402 158.6
[M+K]+ 259.88336 147.5
[M+H-H2O]+ 203.91746 134.2
[M+HCOO]- 265.91840 147.6
[M+CH3COO]- 279.93405 152.4
[M+Na-2H]- 241.89487 144.7
[M]+ 220.91965 144.5
[M]- 220.92075 144.5
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