CID 7020924

Methyl 2-amino-5-chloro-3-iodobenzoate

Structural Information

Molecular Formula
C8H7ClINO2
SMILES
COC(=O)C1=C(C(=CC(=C1)Cl)I)N
InChI
InChI=1S/C8H7ClINO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
InChIKey
VTDNWMZYPVQPCN-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-chloro-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

310.921 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.92828 150.1
[M+Na]+ 333.91022 153.1
[M-H]- 309.91372 147.1
[M+NH4]+ 328.95482 165.2
[M+K]+ 349.88416 155.6
[M+H-H2O]+ 293.91826 141.9
[M+HCOO]- 355.91920 165.2
[M+CH3COO]- 369.93485 194.2
[M+Na-2H]- 331.89567 141.6
[M]+ 310.92045 149.8
[M]- 310.92155 149.8
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

patents stripe