CID 3002301

Hi-231

Structural Information

Molecular Formula
C14H13BrN4O2S
SMILES
C1=CC(=CC=C1CCNC(=S)NC2=NC=C(C=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C14H13BrN4O2S/c15-11-3-6-13(17-9-11)18-14(22)16-8-7-10-1-4-12(5-2-10)19(20)21/h1-6,9H,7-8H2,(H2,16,17,18,22)
InChIKey
RAUWALASZMJHMV-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(4-nitrophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.99426 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.00154 165.6
[M+Na]+ 402.98348 173.4
[M-H]- 378.98698 173.0
[M+NH4]+ 398.02808 178.8
[M+K]+ 418.95742 155.5
[M+H-H2O]+ 362.99152 166.3
[M+HCOO]- 424.99246 183.2
[M+CH3COO]- 439.00811 208.8
[M+Na-2H]- 400.96893 172.7
[M]+ 379.99371 182.6
[M]- 379.99481 182.6
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

No patent data available for this compound.