CID 31550

Brn 2114843

Structural Information

Molecular Formula
C8H8N2O3S
SMILES
CNC(=O)SC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3S/c1-9-8(11)14-7-4-2-6(3-5-7)10(12)13/h2-5H,1H3,(H,9,11)
InChIKey
MMQALLGJHGMBEU-UHFFFAOYSA-N
Compound name
S-(4-nitrophenyl) N-methylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

212.02556 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.032836 140.9
[M+Na]+ 235.014778 147.3
[M-H]- 211.018284 144.8
[M+NH4]+ 230.059383 158.8
[M+K]+ 250.988718 140.8
[M+H-H2O]+ 195.022820 139.0
[M+HCOO]- 257.023761 161.8
[M+CH3COO]- 271.039411 179.7
[M+Na-2H]- 233.000226 146.1
[M]+ 212.02501142 140.3
[M]- 212.02610858 140.3
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