CID 113697

Alpha-phenyl-beta,beta-dimethyl aminoethyl-isothiouronium sulfate

Structural Information

Molecular Formula
C11H17N3S
SMILES
CN(C)CC(C1=CC=CC=C1)SC(=N)N
InChI
InChI=1S/C11H17N3S/c1-14(2)8-10(15-11(12)13)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H3,12,13)
InChIKey
XVASRXGJGAQIMI-UHFFFAOYSA-N
Compound name
[2-(dimethylamino)-1-phenylethyl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.11432 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12160 151.5
[M+Na]+ 246.10354 155.4
[M-H]- 222.10704 155.4
[M+NH4]+ 241.14814 169.3
[M+K]+ 262.07748 153.1
[M+H-H2O]+ 206.11158 143.9
[M+HCOO]- 268.11252 170.7
[M+CH3COO]- 282.12817 198.9
[M+Na-2H]- 244.08899 152.5
[M]+ 223.11377 150.1
[M]- 223.11487 150.1
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.