CID 3002004

Nsc685

Structural Information

Molecular Formula
C23H33N3O2S
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCCN(CC)CC
InChI
InChI=1S/C23H33N3O2S/c1-4-7-17-27-21-12-8-19(9-13-21)24-23(29)25-20-10-14-22(15-11-20)28-18-16-26(5-2)6-3/h8-15H,4-7,16-18H2,1-3H3,(H2,24,25,29)
InChIKey
JMBLXEDAGHZWKU-UHFFFAOYSA-N
Compound name
1-(4-butoxyphenyl)-3-[4-[2-(diethylamino)ethoxy]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.22934 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.23662 203.0
[M+Na]+ 438.21856 204.8
[M-H]- 414.22206 209.3
[M+NH4]+ 433.26316 213.4
[M+K]+ 454.19250 200.2
[M+H-H2O]+ 398.22660 192.5
[M+HCOO]- 460.22754 222.0
[M+CH3COO]- 474.24319 235.7
[M+Na-2H]- 436.20401 202.3
[M]+ 415.22879 208.4
[M]- 415.22989 208.4
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.