CID 14271885

113994-38-0

Structural Information

Molecular Formula
C19H21ClN2O5
SMILES
CCOC(=O)C1=C(C(=C(N=C1COCCN)C)C(=O)O)C2=CC=CC=C2Cl
InChI
InChI=1S/C19H21ClN2O5/c1-3-27-19(25)17-14(10-26-9-8-21)22-11(2)15(18(23)24)16(17)12-6-4-5-7-13(12)20/h4-7H,3,8-10,21H2,1-2H3,(H,23,24)
InChIKey
YLAOOGNJINQWFK-UHFFFAOYSA-N
Compound name
6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

392.1139 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12118 189.7
[M+Na]+ 415.10312 197.5
[M-H]- 391.10662 193.7
[M+NH4]+ 410.14772 199.7
[M+K]+ 431.07706 192.8
[M+H-H2O]+ 375.11116 181.6
[M+HCOO]- 437.11210 204.8
[M+CH3COO]- 451.12775 221.4
[M+Na-2H]- 413.08857 188.1
[M]+ 392.11335 196.2
[M]- 392.11445 196.2
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