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]+ 306.94386 163.5
[M+Na]+ 328.92580 169.4
[M-H]- 304.92930 163.3
[M+NH4]+ 323.97040 177.4
[M+K]+ 344.89974 160.7
[M+H-H2O]+ 288.93384 164.0
[M+HCOO]- 350.93478 166.6
[M+CH3COO]- 364.95043 189.7
[M+Na-2H]- 326.91125 165.4
[M]+ 305.93603 161.6
[M]- 305.93713 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.