CID 30187

20566-98-7

Structural Information

Molecular Formula
C14H14N6O4S
SMILES
C1=CC(=CC=C1N=C(N)N=C(N)N)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H14N6O4S/c15-13(16)19-14(17)18-9-1-5-11(6-2-9)25(23,24)12-7-3-10(4-8-12)20(21)22/h1-8H,(H6,15,16,17,18,19)
InChIKey
KERPYVVCSBJINT-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-2-[4-(4-nitrophenyl)sulfonylphenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.0797 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.08698 173.1
[M+Na]+ 385.06892 176.1
[M-H]- 361.07242 180.4
[M+NH4]+ 380.11352 183.1
[M+K]+ 401.04286 168.6
[M+H-H2O]+ 345.07696 167.8
[M+HCOO]- 407.07790 196.1
[M+CH3COO]- 421.09355 218.1
[M+Na-2H]- 383.05437 179.3
[M]+ 362.07915 167.9
[M]- 362.08025 167.9
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.