CID 392345

Nsc692624

Structural Information

Molecular Formula
C22H21Cl2N3O6
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCN=[N+]=[N-])C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C22H21Cl2N3O6/c1-30-19-15(21(28)32-3)8-12(10-17(19)23)14(6-5-7-26-27-25)13-9-16(22(29)33-4)20(31-2)18(24)11-13/h6,8-11H,5,7H2,1-4H3
InChIKey
GNCVFLHSYVGQQA-UHFFFAOYSA-N
Compound name
methyl 5-[4-azido-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)but-1-enyl]-3-chloro-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

493.08075 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.08803 217.8
[M+Na]+ 516.06997 223.9
[M-H]- 492.07347 226.0
[M+NH4]+ 511.11457 226.4
[M+K]+ 532.04391 215.5
[M+H-H2O]+ 476.07801 214.3
[M+HCOO]- 538.07895 234.9
[M+CH3COO]- 552.09460 240.0
[M+Na-2H]- 514.05542 216.9
[M]+ 493.08020 227.4
[M]- 493.08130 227.4
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

No patent data available for this compound.