CID 358886

Nsc619015

Structural Information

Molecular Formula
C16H17N3S2
SMILES
CN(C)CCSC1=NN=C(C2=CC=CC=C21)C3=CC=CS3
InChI
InChI=1S/C16H17N3S2/c1-19(2)9-11-21-16-13-7-4-3-6-12(13)15(17-18-16)14-8-5-10-20-14/h3-8,10H,9,11H2,1-2H3
InChIKey
RDMXCGOKFQJQMS-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(4-thiophen-2-ylphthalazin-1-yl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0864 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09368 168.1
[M+Na]+ 338.07562 178.8
[M-H]- 314.07912 175.0
[M+NH4]+ 333.12022 184.7
[M+K]+ 354.04956 172.8
[M+H-H2O]+ 298.08366 160.5
[M+HCOO]- 360.08460 182.6
[M+CH3COO]- 374.10025 180.1
[M+Na-2H]- 336.06107 170.5
[M]+ 315.08585 174.8
[M]- 315.08695 174.8
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.