CID 129894302

12217-86-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.10474 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11202 205.6
[M+Na]+ 438.09396 211.8
[M-H]- 414.09746 212.0
[M+NH4]+ 433.13856 214.2
[M+K]+ 454.06790 204.0
[M+H-H2O]+ 398.10200 194.1
[M+HCOO]- 460.10294 224.6
[M+CH3COO]- 474.11859 237.8
[M+Na-2H]- 436.07941 206.8
[M]+ 415.10419 204.0
[M]- 415.10529 204.0
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.