CID 3001169

172505-78-1

Structural Information

Molecular Formula
C12H12N4O2S2
SMILES
C1=CC=C(C(=C1)CCNC(=S)NC2=NC=CS2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O2S2/c17-16(18)10-4-2-1-3-9(10)5-6-13-11(19)15-12-14-7-8-20-12/h1-4,7-8H,5-6H2,(H2,13,14,15,19)
InChIKey
ZJQTWNNDEJVWAP-UHFFFAOYSA-N
Compound name
1-[2-(2-nitrophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

308.04016 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04744 162.4
[M+Na]+ 331.02938 167.4
[M-H]- 307.03288 167.4
[M+NH4]+ 326.07398 176.4
[M+K]+ 347.00332 157.5
[M+H-H2O]+ 291.03742 158.7
[M+HCOO]- 353.03836 178.0
[M+CH3COO]- 367.05401 197.4
[M+Na-2H]- 329.01483 166.0
[M]+ 308.03961 160.2
[M]- 308.04071 160.2
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