CID 3003123

Oprea1_724367

Structural Information

Molecular Formula
C18H13N3OS3
SMILES
CC1=CC=CC=C1N2C3=C(C(=O)N(C(=S)N3)C4=CC=CC=C4)SC2=S
InChI
InChI=1S/C18H13N3OS3/c1-11-7-5-6-10-13(11)21-15-14(25-18(21)24)16(22)20(17(23)19-15)12-8-3-2-4-9-12/h2-10H,1H3,(H,19,23)
InChIKey
IPFSFRDCNQZIQA-UHFFFAOYSA-N
Compound name
3-(2-methylphenyl)-6-phenyl-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.02206 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.02934 182.9
[M+Na]+ 406.01128 198.5
[M-H]- 382.01478 189.5
[M+NH4]+ 401.05588 194.9
[M+K]+ 421.98522 186.4
[M+H-H2O]+ 366.01932 177.1
[M+HCOO]- 428.02026 189.4
[M+CH3COO]- 442.03591 193.4
[M+Na-2H]- 403.99673 182.8
[M]+ 383.02151 186.4
[M]- 383.02261 186.4
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.