CID 3057101

73953-65-8

Structural Information

Molecular Formula
C13H18BrN3OS
SMILES
C1COCCN1CCNC(=S)NC2=CC(=CC=C2)Br
InChI
InChI=1S/C13H18BrN3OS/c14-11-2-1-3-12(10-11)16-13(19)15-4-5-17-6-8-18-9-7-17/h1-3,10H,4-9H2,(H2,15,16,19)
InChIKey
OODVVKPBMVNXMC-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-3-(2-morpholin-4-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.04268 162.6
[M+Na]+ 366.02462 169.5
[M-H]- 342.02812 169.7
[M+NH4]+ 361.06922 176.9
[M+K]+ 381.99856 157.4
[M+H-H2O]+ 326.03266 160.1
[M+HCOO]- 388.03360 175.3
[M+CH3COO]- 402.04925 206.9
[M+Na-2H]- 364.01007 167.1
[M]+ 343.03485 178.1
[M]- 343.03595 178.1
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.