CID 3044226

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

Structural Information

Molecular Formula
C15H16ClN7O4S
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])N(C(=N)N)C(=N)N
InChI
InChI=1S/C15H16ClN7O4S/c16-8-28(26,27)11-5-6-12(13(7-11)23(24)25)21-9-1-3-10(4-2-9)22(14(17)18)15(19)20/h1-7,21H,8H2,(H3,17,18)(H3,19,20)
InChIKey
DSCGQVGUYJHGHP-UHFFFAOYSA-N
Compound name
1-carbamimidoyl-1-[4-[4-(chloromethylsulfonyl)-2-nitroanilino]phenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.0673 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07458 187.5
[M+Na]+ 448.05652 189.2
[M-H]- 424.06002 193.6
[M+NH4]+ 443.10112 194.9
[M+K]+ 464.03046 181.0
[M+H-H2O]+ 408.06456 183.5
[M+HCOO]- 470.06550 204.7
[M+CH3COO]- 484.08115 230.8
[M+Na-2H]- 446.04197 192.5
[M]+ 425.06675 183.4
[M]- 425.06785 183.4
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.