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

No literature data available for this compound.

Patent stripe

patents stripe