CID 3086758

Benzoic acid, 4-((aminoiminomethyl)amino)-, 3-chloro-5-((ethylsulfonyl)oxy)phenyl ester, monoacetate

Structural Information

Molecular Formula
C16H16ClN3O5S
SMILES
CCS(=O)(=O)OC1=CC(=CC(=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N)Cl
InChI
InChI=1S/C16H16ClN3O5S/c1-2-26(22,23)25-14-8-11(17)7-13(9-14)24-15(21)10-3-5-12(6-4-10)20-16(18)19/h3-9H,2H2,1H3,(H4,18,19,20)
InChIKey
NJAOPEJJXQYQBE-UHFFFAOYSA-N
Compound name
(3-chloro-5-ethylsulfonyloxyphenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

397.04993 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.05721 187.8
[M+Na]+ 420.03915 194.5
[M-H]- 396.04265 195.1
[M+NH4]+ 415.08375 199.1
[M+K]+ 436.01309 190.1
[M+H-H2O]+ 380.04719 180.2
[M+HCOO]- 442.04813 203.0
[M+CH3COO]- 456.06378 223.8
[M+Na-2H]- 418.02460 189.0
[M]+ 397.04938 193.1
[M]- 397.05048 193.1
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

patents stripe