CID 81430303

Methyl 2-chloro-3-iodo-5-nitrobenzoate

Structural Information

Molecular Formula
C8H5ClINO4
SMILES
COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])I)Cl
InChI
InChI=1S/C8H5ClINO4/c1-15-8(12)5-2-4(11(13)14)3-6(10)7(5)9/h2-3H,1H3
InChIKey
UXLAEKLSJLBNEF-UHFFFAOYSA-N
Compound name
methyl 2-chloro-3-iodo-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.89517 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.90245 157.5
[M+Na]+ 363.88439 159.8
[M-H]- 339.88789 154.9
[M+NH4]+ 358.92899 170.9
[M+K]+ 379.85833 159.3
[M+H-H2O]+ 323.89243 153.6
[M+HCOO]- 385.89337 173.2
[M+CH3COO]- 399.90902 191.3
[M+Na-2H]- 361.86984 150.6
[M]+ 340.89462 157.8
[M]- 340.89572 157.8
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

No patent data available for this compound.