CID 9650409

4-(2-(aminocarbonyl)carbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C15H12IN3O3
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)N)I
InChI
InChI=1S/C15H12IN3O3/c16-13-4-2-1-3-12(13)14(20)22-11-7-5-10(6-8-11)9-18-19-15(17)21/h1-9H,(H3,17,19,21)/b18-9+
InChIKey
FTZOWSPCWCVAND-GIJQJNRQSA-N
Compound name
[4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.99234 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.99962 186.6
[M+Na]+ 431.98156 185.0
[M-H]- 407.98506 186.6
[M+NH4]+ 427.02616 195.7
[M+K]+ 447.95550 188.0
[M+H-H2O]+ 391.98960 173.6
[M+HCOO]- 453.99054 207.6
[M+CH3COO]- 468.00619 217.6
[M+Na-2H]- 429.96701 177.5
[M]+ 408.99179 183.2
[M]- 408.99289 183.2
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.