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]+ 259.101176 157.8
[M+Na]+ 281.083118 164.7
[M-H]- 257.086624 164.9
[M+NH4]+ 276.127723 175.5
[M+K]+ 297.057058 160.1
[M+H-H2O]+ 241.091160 149.3
[M+HCOO]- 303.092101 180.8
[M+CH3COO]- 317.107751 200.9
[M+Na-2H]- 279.068566 161.1
[M]+ 258.09335142 158.1
[M]- 258.09444858 158.1
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.