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-bromopyridin-2-yl)carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

243
Patents

302.9677 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.97498 147.9
[M+Na]+ 325.95692 157.9
[M-H]- 301.96042 152.9
[M+NH4]+ 321.00152 165.4
[M+K]+ 341.93086 145.6
[M+H-H2O]+ 285.96496 145.9
[M+HCOO]- 347.96590 164.4
[M+CH3COO]- 361.98155 199.4
[M+Na-2H]- 323.94237 152.9
[M]+ 302.96715 167.6
[M]- 302.96825 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