CID 33761

27260-19-1

Structural Information

Molecular Formula
C12H18ClN3O2
SMILES
CCNCCNC(=O)C1=CC(=C(C=C1OC)N)Cl
InChI
InChI=1S/C12H18ClN3O2/c1-3-15-4-5-16-12(17)8-6-9(13)10(14)7-11(8)18-2/h6-7,15H,3-5,14H2,1-2H3,(H,16,17)
InChIKey
RTQMQUZXBADBGJ-UHFFFAOYSA-N
Compound name
4-amino-5-chloro-N-[2-(ethylamino)ethyl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

11
Patents

271.10876 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.116036 162.5
[M+Na]+ 294.097978 169.5
[M-H]- 270.101484 165.7
[M+NH4]+ 289.142583 179.1
[M+K]+ 310.071918 165.5
[M+H-H2O]+ 254.106020 156.3
[M+HCOO]- 316.106961 183.5
[M+CH3COO]- 330.122611 205.6
[M+Na-2H]- 292.083426 164.8
[M]+ 271.10821142 164.8
[M]- 271.10930858 164.8
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

patents stripe