CID 203304

Pseudourea, 2-benzyl-1,3-dibutyl-2-thio-, hydrochloride

Structural Information

Molecular Formula
C16H26N2S
SMILES
CCCCNC(=NCCCC)SCC1=CC=CC=C1
InChI
InChI=1S/C16H26N2S/c1-3-5-12-17-16(18-13-6-4-2)19-14-15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3,(H,17,18)
InChIKey
RILCZMNMTWNMHC-UHFFFAOYSA-N
Compound name
benzyl N,N'-dibutylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.18167 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18895 168.6
[M+Na]+ 301.17089 172.1
[M-H]- 277.17439 172.2
[M+NH4]+ 296.21549 185.3
[M+K]+ 317.14483 167.9
[M+H-H2O]+ 261.17893 160.4
[M+HCOO]- 323.17987 188.1
[M+CH3COO]- 337.19552 206.5
[M+Na-2H]- 299.15634 169.9
[M]+ 278.18112 171.9
[M]- 278.18222 171.9
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

patents stripe