CID 121467

1444-32-2

Structural Information

Molecular Formula
C12H19N3S
SMILES
C[C@@H]([C@H](C1=CC=CC=C1)SC(=N)N)N(C)C
InChI
InChI=1S/C12H19N3S/c1-9(15(2)3)11(16-12(13)14)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H3,13,14)/t9-,11+/m0/s1
InChIKey
KADMUTREMSEIOC-GXSJLCMTSA-N
Compound name
[(1S,2S)-2-(dimethylamino)-1-phenylpropyl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.12997 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.13725 156.5
[M+Na]+ 260.11919 159.7
[M-H]- 236.12269 160.3
[M+NH4]+ 255.16379 173.7
[M+K]+ 276.09313 157.8
[M+H-H2O]+ 220.12723 148.9
[M+HCOO]- 282.12817 174.3
[M+CH3COO]- 296.14382 202.8
[M+Na-2H]- 258.10464 155.9
[M]+ 237.12942 154.9
[M]- 237.13052 154.9
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.