CID 199920

P-toluenesulfonamide, alpha-(3-amidinoguanidino)-n,n-diethyl-, monohydrochloride

Structural Information

Molecular Formula
C13H22N6O2S
SMILES
CCN(CC)S(=O)(=O)C1=CC=C(C=C1)CN=C(N)N=C(N)N
InChI
InChI=1S/C13H22N6O2S/c1-3-19(4-2)22(20,21)11-7-5-10(6-8-11)9-17-13(16)18-12(14)15/h5-8H,3-4,9H2,1-2H3,(H6,14,15,16,17,18)
InChIKey
GACQOMZSWCZTGA-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-2-[[4-(diethylsulfamoyl)phenyl]methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1525 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.159776 174.4
[M+Na]+ 349.141718 177.4
[M-H]- 325.145224 179.8
[M+NH4]+ 344.186323 187.7
[M+K]+ 365.115658 175.7
[M+H-H2O]+ 309.149760 164.9
[M+HCOO]- 371.150701 196.8
[M+CH3COO]- 385.166351 226.5
[M+Na-2H]- 347.127166 175.6
[M]+ 326.15195142 173.3
[M]- 326.15304858 173.3
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.