CID 5387434

Nsc623622

Structural Information

Molecular Formula
C17H17N3OS
SMILES
CNC(=S)N/N=C\1/CC(OC2=CC=CC=C12)C3=CC=CC=C3
InChI
InChI=1S/C17H17N3OS/c1-18-17(22)20-19-14-11-16(12-7-3-2-4-8-12)21-15-10-6-5-9-13(14)15/h2-10,16H,11H2,1H3,(H2,18,20,22)/b19-14-
InChIKey
DFCSYAVULDGMRQ-RGEXLXHISA-N
Compound name
1-methyl-3-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10922 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11650 169.5
[M+Na]+ 334.09844 174.8
[M-H]- 310.10194 178.2
[M+NH4]+ 329.14304 183.9
[M+K]+ 350.07238 170.6
[M+H-H2O]+ 294.10648 161.0
[M+HCOO]- 356.10742 188.0
[M+CH3COO]- 370.12307 180.1
[M+Na-2H]- 332.08389 175.1
[M]+ 311.10867 168.2
[M]- 311.10977 168.2
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.