CID 49768627

1-(4-bromo-2-methyl-phenyl)-3-(pyridine-4-carbonylamino)thiourea

Structural Information

Molecular Formula
C14H13BrN4OS
SMILES
CC1=C(C=CC(=C1)Br)NC(=S)NNC(=O)C2=CC=NC=C2
InChI
InChI=1S/C14H13BrN4OS/c1-9-8-11(15)2-3-12(9)17-14(21)19-18-13(20)10-4-6-16-7-5-10/h2-8H,1H3,(H,18,20)(H2,17,19,21)
InChIKey
JADXGXDVIUQQHM-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-methylphenyl)-3-(pyridine-4-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.99933 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.00661 163.8
[M+Na]+ 386.98855 172.8
[M-H]- 362.99205 171.5
[M+NH4]+ 382.03315 178.4
[M+K]+ 402.96249 158.8
[M+H-H2O]+ 346.99659 160.7
[M+HCOO]- 408.99753 180.9
[M+CH3COO]- 423.01318 213.4
[M+Na-2H]- 384.97400 169.0
[M]+ 363.99878 181.2
[M]- 363.99988 181.2
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.