CID 57835274

Methyl 3,4-diamino-5-chlorobenzoate

Structural Information

Molecular Formula
C8H9ClN2O2
SMILES
COC(=O)C1=CC(=C(C(=C1)Cl)N)N
InChI
InChI=1S/C8H9ClN2O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,10-11H2,1H3
InChIKey
SSLPIFFJNSMGLT-UHFFFAOYSA-N
Compound name
methyl 3,4-diamino-5-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

200.03525 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04253 140.1
[M+Na]+ 223.02447 149.9
[M-H]- 199.02797 143.7
[M+NH4]+ 218.06907 159.8
[M+K]+ 238.99841 146.4
[M+H-H2O]+ 183.03251 135.4
[M+HCOO]- 245.03345 160.9
[M+CH3COO]- 259.04910 187.7
[M+Na-2H]- 221.00992 143.3
[M]+ 200.03470 140.8
[M]- 200.03580 140.8
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