CID 57361094

1010120-59-8

Structural Information

Molecular Formula
C9H10BrN3O2S
SMILES
CCOC(=O)NC(=S)NC1=NC(=CC=C1)Br
InChI
InChI=1S/C9H10BrN3O2S/c1-2-15-9(14)13-8(16)12-7-5-3-4-6(10)11-7/h3-5H,2H2,1H3,(H2,11,12,13,14,16)
InChIKey
FKKRGXZJQLLGGN-UHFFFAOYSA-N
Compound name
ethyl N-[(6-bromo-2-pyridinyl)carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

238
Patents

302.9677 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.974976 147.9
[M+Na]+ 325.956918 157.9
[M-H]- 301.960424 152.9
[M+NH4]+ 321.001523 165.4
[M+K]+ 341.930858 145.6
[M+H-H2O]+ 285.964960 145.9
[M+HCOO]- 347.965901 164.4
[M+CH3COO]- 361.981551 199.4
[M+Na-2H]- 323.942366 152.9
[M]+ 302.96715142 167.6
[M]- 302.96824858 167.6
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

patents stripe