CID 2759603

159753-14-7

Structural Information

Molecular Formula
C8H9N3O3S
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)N
InChI
InChI=1S/C8H9N3O3S/c1-14-7-3-2-5(11(12)13)4-6(7)10-8(9)15/h2-4H,1H3,(H3,9,10,15)
InChIKey
XIOYSXKDIDOGPF-UHFFFAOYSA-N
Compound name
(2-methoxy-5-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

227.03647 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04375 143.1
[M+Na]+ 250.02569 149.1
[M-H]- 226.02919 146.4
[M+NH4]+ 245.07029 159.7
[M+K]+ 265.99963 142.1
[M+H-H2O]+ 210.03373 140.7
[M+HCOO]- 272.03467 164.1
[M+CH3COO]- 286.05032 185.7
[M+Na-2H]- 248.01114 147.3
[M]+ 227.03592 141.0
[M]- 227.03702 141.0
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