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 157.8
[M+Na]+ 281.08312 164.7
[M-H]- 257.08662 164.9
[M+NH4]+ 276.12772 175.5
[M+K]+ 297.05706 160.1
[M+H-H2O]+ 241.09116 149.3
[M+HCOO]- 303.09210 180.8
[M+CH3COO]- 317.10775 200.9
[M+Na-2H]- 279.06857 161.1
[M]+ 258.09335 158.1
[M]- 258.09445 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.