CID 9555844

Nsc641994

Structural Information

Molecular Formula
C15H15ClN4O7
SMILES
COC(=O)C(/C(=N/NC(=O)N)/C(=O)OC)C(=O)C(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C15H15ClN4O7/c1-26-13(23)9(10(14(24)27-2)19-20-15(17)25)11(21)12(22)18-8-5-3-7(16)4-6-8/h3-6,9H,1-2H3,(H,18,22)(H3,17,20,25)/b19-10-
InChIKey
KUAQIOGYHHOVDZ-GRSHGNNSSA-N
Compound name
dimethyl (2Z)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.06293 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07021 185.7
[M+Na]+ 421.05215 188.5
[M-H]- 397.05565 190.0
[M+NH4]+ 416.09675 195.9
[M+K]+ 437.02609 189.2
[M+H-H2O]+ 381.06019 178.4
[M+HCOO]- 443.06113 204.8
[M+CH3COO]- 457.07678 230.1
[M+Na-2H]- 419.03760 183.0
[M]+ 398.06238 189.4
[M]- 398.06348 189.4
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.