CID 3001141

181305-56-6

Structural Information

Molecular Formula
C17H17BrN4OS
SMILES
COC1=CC2=C(C=C1)NC=C2CCNC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C17H17BrN4OS/c1-23-13-3-4-15-14(8-13)11(9-20-15)6-7-19-17(24)22-16-5-2-12(18)10-21-16/h2-5,8-10,20H,6-7H2,1H3,(H2,19,21,22,24)
InChIKey
ZEJLSIOKNOUHSH-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.03064 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.03792 175.3
[M+Na]+ 427.01986 186.7
[M-H]- 403.02336 182.2
[M+NH4]+ 422.06446 190.2
[M+K]+ 442.99380 172.0
[M+H-H2O]+ 387.02790 173.4
[M+HCOO]- 449.02884 191.1
[M+CH3COO]- 463.04449 187.3
[M+Na-2H]- 425.00531 180.3
[M]+ 404.03009 196.3
[M]- 404.03119 196.3
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.