CID 3044224

Imidodicarbonimidic diamide, n-(4-(4-((chloromethyl)sulfonyl)-2-nitrophenoxy)phenyl)-, monohydrochloride

Structural Information

Molecular Formula
C15H15ClN6O5S
SMILES
C1=CC(=CC=C1N(C(=N)N)C(=N)N)OC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-]
InChI
InChI=1S/C15H15ClN6O5S/c16-8-28(25,26)11-5-6-13(12(7-11)22(23)24)27-10-3-1-9(2-4-10)21(14(17)18)15(19)20/h1-7H,8H2,(H3,17,18)(H3,19,20)
InChIKey
PQSKHFWKDWLLRT-UHFFFAOYSA-N
Compound name
1-carbamimidoyl-1-[4-[4-(chloromethylsulfonyl)-2-nitrophenoxy]phenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.05133 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05861 188.0
[M+Na]+ 449.04055 190.3
[M-H]- 425.04405 194.3
[M+NH4]+ 444.08515 195.7
[M+K]+ 465.01449 182.4
[M+H-H2O]+ 409.04859 184.2
[M+HCOO]- 471.04953 204.5
[M+CH3COO]- 485.06518 227.8
[M+Na-2H]- 447.02600 192.6
[M]+ 426.05078 185.9
[M]- 426.05188 185.9
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.