CID 9588453

Brn 3337123

Structural Information

Molecular Formula
C15H15N3S
SMILES
CC1=CC=C(C=C1)NC(=S)/N=C(/C2=CC=CC=C2)\N
InChI
InChI=1S/C15H15N3S/c1-11-7-9-13(10-8-11)17-15(19)18-14(16)12-5-3-2-4-6-12/h2-10H,1H3,(H3,16,17,18,19)
InChIKey
PYDKWFCHZDQCLQ-UHFFFAOYSA-N
Compound name
(1Z)-1-[amino(phenyl)methylidene]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.09866 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10594 161.6
[M+Na]+ 292.08788 167.1
[M-H]- 268.09138 168.9
[M+NH4]+ 287.13248 177.7
[M+K]+ 308.06182 161.9
[M+H-H2O]+ 252.09592 153.3
[M+HCOO]- 314.09686 182.5
[M+CH3COO]- 328.11251 204.6
[M+Na-2H]- 290.07333 164.1
[M]+ 269.09811 159.5
[M]- 269.09921 159.5
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.