CID 3002003

Thiambutosine

Structural Information

Molecular Formula
C19H25N3OS
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C19H25N3OS/c1-4-5-14-23-18-12-8-16(9-13-18)21-19(24)20-15-6-10-17(11-7-15)22(2)3/h6-13H,4-5,14H2,1-3H3,(H2,20,21,24)
InChIKey
JYCBKPOKWDDOOV-UHFFFAOYSA-N
Compound name
1-(4-butoxyphenyl)-3-[4-(dimethylamino)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

99
Patents

343.17184 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17912 183.1
[M+Na]+ 366.16106 193.7
[M+NH4]+ 361.20566 190.9
[M+K]+ 382.13500 184.1
[M-H]- 342.16456 189.3
[M+Na-2H]- 364.14651 191.0
[M]+ 343.17129 186.7
[M]- 343.17239 186.7
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