CID 3086752

Benzoic acid, 4-((aminoiminomethyl)amino)-, 2,5-dichlorophenyl ester, monomethanesulfonate

Structural Information

Molecular Formula
C14H11Cl2N3O2
SMILES
C1=CC(=CC=C1C(=O)OC2=C(C=CC(=C2)Cl)Cl)N=C(N)N
InChI
InChI=1S/C14H11Cl2N3O2/c15-9-3-6-11(16)12(7-9)21-13(20)8-1-4-10(5-2-8)19-14(17)18/h1-7H,(H4,17,18,19)
InChIKey
BXCYHTMJLCDQBM-UHFFFAOYSA-N
Compound name
(2,5-dichlorophenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.02283 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.03011 171.9
[M+Na]+ 346.01205 180.3
[M-H]- 322.01555 178.8
[M+NH4]+ 341.05665 186.8
[M+K]+ 361.98599 174.6
[M+H-H2O]+ 306.02009 165.6
[M+HCOO]- 368.02103 188.8
[M+CH3COO]- 382.03668 212.8
[M+Na-2H]- 343.99750 173.5
[M]+ 323.02228 173.9
[M]- 323.02338 173.9
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.