CID 5879859

35514-34-2

Structural Information

Molecular Formula
C13H11ClN2O5
SMILES
COC1=C(C=C2C(=C1)C(=O)NC(=O)/C(=C/C(=O)OC)/N2)Cl
InChI
InChI=1S/C13H11ClN2O5/c1-20-10-3-6-8(4-7(10)14)15-9(5-11(17)21-2)13(19)16-12(6)18/h3-5,15H,1-2H3,(H,16,18,19)/b9-5-
InChIKey
CENFCAOPPUULNP-UITAMQMPSA-N
Compound name
methyl (2Z)-2-(8-chloro-7-methoxy-3,5-dioxo-1H-1,4-benzodiazepin-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.03564 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04292 160.7
[M+Na]+ 333.02486 169.9
[M-H]- 309.02836 161.7
[M+NH4]+ 328.06946 173.3
[M+K]+ 348.99880 170.0
[M+H-H2O]+ 293.03290 154.1
[M+HCOO]- 355.03384 171.7
[M+CH3COO]- 369.04949 199.5
[M+Na-2H]- 331.01031 162.6
[M]+ 310.03509 159.8
[M]- 310.03619 159.8
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.