CID 6893150

2-nitrobenzaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula
C10H12N4O2S
SMILES
CCNC(=S)N/N=C/C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C10H12N4O2S/c1-2-11-10(17)13-12-7-8-5-3-4-6-9(8)14(15)16/h3-7H,2H2,1H3,(H2,11,13,17)/b12-7+
InChIKey
LOWLTCNTWJSYBU-KPKJPENVSA-N
Compound name
1-ethyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

252.0681 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07538 151.3
[M+Na]+ 275.05732 155.8
[M-H]- 251.06082 155.9
[M+NH4]+ 270.10192 167.4
[M+K]+ 291.03126 148.4
[M+H-H2O]+ 235.06536 147.9
[M+HCOO]- 297.06630 174.7
[M+CH3COO]- 311.08195 194.5
[M+Na-2H]- 273.04277 157.0
[M]+ 252.06755 149.4
[M]- 252.06865 149.4
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.