CID 57370160

Ec 416-240-8

Structural Information

Molecular Formula
C19H20ClN5O5
SMILES
CCC(=O)NC1=C(C=CC(=C1)N[C@@H](C)C(=O)OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C19H20ClN5O5/c1-4-18(26)22-17-9-12(21-11(2)19(27)30-3)5-7-16(17)24-23-15-8-6-13(25(28)29)10-14(15)20/h5-11,21H,4H2,1-3H3,(H,22,26)/t11-/m0/s1
InChIKey
GGCPAZJYAXHGMU-NSHDSACASA-N
Compound name
methyl (2S)-2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(propanoylamino)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.1153 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.12258 201.0
[M+Na]+ 456.10452 204.4
[M-H]- 432.10802 209.8
[M+NH4]+ 451.14912 210.2
[M+K]+ 472.07846 198.3
[M+H-H2O]+ 416.11256 196.2
[M+HCOO]- 478.11350 224.9
[M+CH3COO]- 492.12915 235.4
[M+Na-2H]- 454.08997 203.8
[M]+ 433.11475 205.0
[M]- 433.11585 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.