CID 3069232

4-amidino-2-nitrophenyl 4-guanidinobenzoate dimethanesulfonate

Structural Information

Molecular Formula
C15H14N6O4
SMILES
C1=CC(=CC=C1C(=O)OC2=C(C=C(C=C2)C(=N)N)[N+](=O)[O-])N=C(N)N
InChI
InChI=1S/C15H14N6O4/c16-13(17)9-3-6-12(11(7-9)21(23)24)25-14(22)8-1-4-10(5-2-8)20-15(18)19/h1-7H,(H3,16,17)(H4,18,19,20)
InChIKey
AMLQFXJDSJTYTG-UHFFFAOYSA-N
Compound name
(4-carbamimidoyl-2-nitrophenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

342.10767 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11495 171.9
[M+Na]+ 365.09689 174.6
[M-H]- 341.10039 178.5
[M+NH4]+ 360.14149 181.8
[M+K]+ 381.07083 168.6
[M+H-H2O]+ 325.10493 166.6
[M+HCOO]- 387.10587 199.1
[M+CH3COO]- 401.12152 218.7
[M+Na-2H]- 363.08234 175.1
[M]+ 342.10712 165.0
[M]- 342.10822 165.0
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