CID 3070387

N-ethyl-n'-(3-(2-methylpropoxy)-2-(1-pyrrolidinyl)propyl)thiourea (z)-2-butenedioate

Structural Information

Molecular Formula
C14H29N3OS
SMILES
CCNC(=S)NCC(COCC(C)C)N1CCCC1
InChI
InChI=1S/C14H29N3OS/c1-4-15-14(19)16-9-13(11-18-10-12(2)3)17-7-5-6-8-17/h12-13H,4-11H2,1-3H3,(H2,15,16,19)
InChIKey
SDAKPGGNULNSAR-UHFFFAOYSA-N
Compound name
1-ethyl-3-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.20312 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.21040 173.6
[M+Na]+ 310.19234 174.7
[M-H]- 286.19584 174.1
[M+NH4]+ 305.23694 189.3
[M+K]+ 326.16628 172.6
[M+H-H2O]+ 270.20038 165.6
[M+HCOO]- 332.20132 187.0
[M+CH3COO]- 346.21697 205.6
[M+Na-2H]- 308.17779 169.4
[M]+ 287.20257 173.1
[M]- 287.20367 173.1
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.