CID 113987

63680-35-3

Structural Information

Molecular Formula
C17H21N3S
SMILES
C1=CC=C(C=C1)CN(CCSC(=N)N)CC2=CC=CC=C2
InChI
InChI=1S/C17H21N3S/c18-17(19)21-12-11-20(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H3,18,19)
InChIKey
GAMSWFIMIXWQJK-UHFFFAOYSA-N
Compound name
2-(dibenzylamino)ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.14563 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15291 169.6
[M+Na]+ 322.13485 172.9
[M-H]- 298.13835 176.0
[M+NH4]+ 317.17945 184.1
[M+K]+ 338.10879 167.9
[M+H-H2O]+ 282.14289 160.6
[M+HCOO]- 344.14383 189.7
[M+CH3COO]- 358.15948 211.6
[M+Na-2H]- 320.12030 172.0
[M]+ 299.14508 168.7
[M]- 299.14618 168.7
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.