CID 5405138

Nsc665106

Structural Information

Molecular Formula
C10H5Cl3N2O3
SMILES
C1=CC=C2C(=C1)N/C(=C(/C(=C(Cl)Cl)Cl)\[N+](=O)[O-])/O2
InChI
InChI=1S/C10H5Cl3N2O3/c11-7(9(12)13)8(15(16)17)10-14-5-3-1-2-4-6(5)18-10/h1-4,14H/b10-8+
InChIKey
REFFNUIWWSTIBH-CSKARUKUSA-N
Compound name
(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

305.93658 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.943856 163.5
[M+Na]+ 328.925798 169.4
[M-H]- 304.929304 163.3
[M+NH4]+ 323.970403 177.4
[M+K]+ 344.899738 160.7
[M+H-H2O]+ 288.933840 164.0
[M+HCOO]- 350.934781 166.6
[M+CH3COO]- 364.950431 189.7
[M+Na-2H]- 326.911246 165.4
[M]+ 305.93603142 161.6
[M]- 305.93712858 161.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.