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

53
Patents

200.03525 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.042526 140.1
[M+Na]+ 223.024468 149.9
[M-H]- 199.027974 143.7
[M+NH4]+ 218.069073 159.8
[M+K]+ 238.998408 146.4
[M+H-H2O]+ 183.032510 135.4
[M+HCOO]- 245.033451 160.9
[M+CH3COO]- 259.049101 187.7
[M+Na-2H]- 221.009916 143.3
[M]+ 200.03470142 140.8
[M]- 200.03579858 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