CID 5711038

Tyrosinase-in-2

Structural Information

Molecular Formula
C8H8N4O2S
SMILES
C1=CC(=CC=C1/C=N/NC(=S)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O2S/c9-8(15)11-10-5-6-1-3-7(4-2-6)12(13)14/h1-5H,(H3,9,11,15)/b10-5+
InChIKey
HSDCBIHJEGDMDO-BJMVGYQFSA-N
Compound name
[(E)-(4-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

2
Patents

224.0368 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.04408 142.0
[M+Na]+ 247.02602 147.3
[M-H]- 223.02952 146.4
[M+NH4]+ 242.07062 158.9
[M+K]+ 262.99996 140.0
[M+H-H2O]+ 207.03406 139.0
[M+HCOO]- 269.03500 165.4
[M+CH3COO]- 283.05065 188.4
[M+Na-2H]- 245.01147 147.7
[M]+ 224.03625 138.5
[M]- 224.03735 138.5
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