CID 31550

22873-15-0

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]+ 213.03284 140.9
[M+Na]+ 235.01478 147.3
[M-H]- 211.01828 144.8
[M+NH4]+ 230.05938 158.8
[M+K]+ 250.98872 140.8
[M+H-H2O]+ 195.02282 139.0
[M+HCOO]- 257.02376 161.8
[M+CH3COO]- 271.03941 179.7
[M+Na-2H]- 233.00023 146.1
[M]+ 212.02501 140.3
[M]- 212.02611 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