CID 9578462

31397-22-5

Structural Information

Molecular Formula
C13H14N4S
SMILES
CN1C=CC=C1/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C13H14N4S/c1-17-9-5-8-12(17)10-14-16-13(18)15-11-6-3-2-4-7-11/h2-10H,1H3,(H2,15,16,18)/b14-10+
InChIKey
DNSTVJBRUNYBGH-GXDHUFHOSA-N
Compound name
1-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0939 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10118 158.9
[M+Na]+ 281.08312 169.0
[M+NH4]+ 276.12772 167.0
[M+K]+ 297.05706 161.7
[M-H]- 257.08662 163.9
[M+Na-2H]- 279.06857 166.7
[M]+ 258.09335 161.9
[M]- 258.09445 161.9
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

No patent data available for this compound.