CID 453324

133627-10-8

Structural Information

Molecular Formula
C14H14N4OS
SMILES
CN1C2=C(N=CC=C2)N(C3=C(C1=O)C=CC=N3)CSC
InChI
InChI=1S/C14H14N4OS/c1-17-11-6-4-8-16-13(11)18(9-20-2)12-10(14(17)19)5-3-7-15-12/h3-8H,9H2,1-2H3
InChIKey
CCPGFAZDSIYHBB-UHFFFAOYSA-N
Compound name
9-methyl-2-(methylsulfanylmethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

286.08884 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09612 164.7
[M+Na]+ 309.07806 174.7
[M-H]- 285.08156 166.5
[M+NH4]+ 304.12266 177.4
[M+K]+ 325.05200 173.3
[M+H-H2O]+ 269.08610 155.5
[M+HCOO]- 331.08704 175.7
[M+CH3COO]- 345.10269 174.9
[M+Na-2H]- 307.06351 169.0
[M]+ 286.08829 165.6
[M]- 286.08939 165.6
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.