CID 9571617

Nsc689532

Structural Information

Molecular Formula
C21H21N5S
SMILES
CN(CCC1=CC=CC=N1)C(=S)N/N=C(\C2=CC=CC=C2)/C3=CC=CC=N3
InChI
InChI=1S/C21H21N5S/c1-26(16-13-18-11-5-7-14-22-18)21(27)25-24-20(17-9-3-2-4-10-17)19-12-6-8-15-23-19/h2-12,14-15H,13,16H2,1H3,(H,25,27)/b24-20+
InChIKey
WMWKYCLHXOCJDY-HIXSDJFHSA-N
Compound name
1-methyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-1-(2-pyridin-2-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.15176 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15904 188.2
[M+Na]+ 398.14098 191.7
[M-H]- 374.14448 196.7
[M+NH4]+ 393.18558 197.3
[M+K]+ 414.11492 185.8
[M+H-H2O]+ 358.14902 176.4
[M+HCOO]- 420.14996 207.2
[M+CH3COO]- 434.16561 196.7
[M+Na-2H]- 396.12643 192.5
[M]+ 375.15121 188.3
[M]- 375.15231 188.3
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.