CID 81174

Beta-alanine, n-[4-[2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]-n-(2-cyanoethyl)-, methyl ester

Structural Information

Molecular Formula
C19H18ClN5O4
SMILES
COC(=O)CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C19H18ClN5O4/c1-29-19(26)9-12-24(11-2-10-21)15-5-3-14(4-6-15)22-23-18-8-7-16(25(27)28)13-17(18)20/h3-8,13H,2,9,11-12H2,1H3
InChIKey
BMUXKUVOASOJKR-UHFFFAOYSA-N
Compound name
methyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

258
Patents

415.10474 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11202 205.4
[M+Na]+ 438.09396 211.4
[M-H]- 414.09746 212.6
[M+NH4]+ 433.13856 214.5
[M+K]+ 454.06790 204.0
[M+H-H2O]+ 398.10200 193.3
[M+HCOO]- 460.10294 225.7
[M+CH3COO]- 474.11859 238.4
[M+Na-2H]- 436.07941 207.6
[M]+ 415.10419 205.0
[M]- 415.10529 205.0
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