CID 200174

Nsc 35414

Structural Information

Molecular Formula
C17H20N4S2
SMILES
C1=CC=C(C=C1)N=C(N)SCCCSC(=NC2=CC=CC=C2)N
InChI
InChI=1S/C17H20N4S2/c18-16(20-14-8-3-1-4-9-14)22-12-7-13-23-17(19)21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H2,18,20)(H2,19,21)
InChIKey
OVMODHWJCFPYSE-UHFFFAOYSA-N
Compound name
3-(N'-phenylcarbamimidoyl)sulfanylpropyl N'-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

344.11295 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12023 176.5
[M+Na]+ 367.10217 180.0
[M-H]- 343.10567 182.9
[M+NH4]+ 362.14677 189.5
[M+K]+ 383.07611 173.0
[M+H-H2O]+ 327.11021 167.0
[M+HCOO]- 389.11115 192.6
[M+CH3COO]- 403.12680 219.8
[M+Na-2H]- 365.08762 178.0
[M]+ 344.11240 175.4
[M]- 344.11350 175.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe