CID 5271444

1-(4-chloro-2-nitro-phenyl)-3-[(2-pyrazin-2-yloxyacetyl)amino]thiourea

Structural Information

Molecular Formula
C13H11ClN6O4S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])NC(=S)NNC(=O)COC2=NC=CN=C2
InChI
InChI=1S/C13H11ClN6O4S/c14-8-1-2-9(10(5-8)20(22)23)17-13(25)19-18-11(21)7-24-12-6-15-3-4-16-12/h1-6H,7H2,(H,18,21)(H2,17,19,25)
InChIKey
WLCVRGOXFJDIOG-UHFFFAOYSA-N
Compound name
1-(4-chloro-2-nitrophenyl)-3-[(2-pyrazin-2-yloxyacetyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.02512 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.03240 176.2
[M+Na]+ 405.01434 180.2
[M-H]- 381.01784 180.1
[M+NH4]+ 400.05894 184.0
[M+K]+ 420.98828 171.0
[M+H-H2O]+ 365.02238 171.7
[M+HCOO]- 427.02332 191.2
[M+CH3COO]- 441.03897 211.5
[M+Na-2H]- 402.99979 182.8
[M]+ 382.02457 176.4
[M]- 382.02567 176.4
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.