CID 16728638

Chembl391128

Structural Information

Molecular Formula
C17H17ClN4O3
SMILES
COC(=O)C1=CC(=C(C=C1)OCC2=CC=C(C=C2)Cl)/C=N/N=C(N)N
InChI
InChI=1S/C17H17ClN4O3/c1-24-16(23)12-4-7-15(13(8-12)9-21-22-17(19)20)25-10-11-2-5-14(18)6-3-11/h2-9H,10H2,1H3,(H4,19,20,22)/b21-9+
InChIKey
FSQLNHZYUWYFSL-ZVBGSRNCSA-N
Compound name
methyl 4-[(4-chlorophenyl)methoxy]-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.0989 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10618 184.8
[M+Na]+ 383.08812 191.2
[M-H]- 359.09162 193.2
[M+NH4]+ 378.13272 197.8
[M+K]+ 399.06206 187.2
[M+H-H2O]+ 343.09616 176.0
[M+HCOO]- 405.09710 208.6
[M+CH3COO]- 419.11275 226.0
[M+Na-2H]- 381.07357 186.5
[M]+ 360.09835 188.0
[M]- 360.09945 188.0
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.