CID 9574729

Schembl5577646

Structural Information

Molecular Formula
C11H14N4O2S
SMILES
CC(C)C1=C(C=C(C=C1)/C=N/NC(=S)N)[N+](=O)[O-]
InChI
InChI=1S/C11H14N4O2S/c1-7(2)9-4-3-8(5-10(9)15(16)17)6-13-14-11(12)18/h3-7H,1-2H3,(H3,12,14,18)/b13-6+
InChIKey
GTBCRVCYGCZYFV-AWNIVKPZSA-N
Compound name
[(E)-(3-nitro-4-propan-2-ylphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

266.08374 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09102 156.2
[M+Na]+ 289.07296 160.7
[M-H]- 265.07646 160.4
[M+NH4]+ 284.11756 171.6
[M+K]+ 305.04690 153.3
[M+H-H2O]+ 249.08100 152.9
[M+HCOO]- 311.08194 177.5
[M+CH3COO]- 325.09759 199.4
[M+Na-2H]- 287.05841 158.6
[M]+ 266.08319 153.4
[M]- 266.08429 153.4
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

patents stripe