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]+ 327.15978 174.4
[M+Na]+ 349.14172 177.4
[M-H]- 325.14522 179.8
[M+NH4]+ 344.18632 187.7
[M+K]+ 365.11566 175.7
[M+H-H2O]+ 309.14976 164.9
[M+HCOO]- 371.15070 196.8
[M+CH3COO]- 385.16635 226.5
[M+Na-2H]- 347.12717 175.6
[M]+ 326.15195 173.3
[M]- 326.15305 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.