CID 71111001

1246819-06-6

Structural Information

Molecular Formula
C14H9N3OS
SMILES
CC1=C2C(=S)N3C4=CC=CC=C4N=C3N2C=CC1=O
InChI
InChI=1S/C14H9N3OS/c1-8-11(18)6-7-16-12(8)13(19)17-10-5-3-2-4-9(10)15-14(16)17/h2-7H,1H3
InChIKey
VLLBEVJGIOARKW-UHFFFAOYSA-N
Compound name
14-methyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,11,14-hexaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

267.04663 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.05391 158.7
[M+Na]+ 290.03585 175.9
[M-H]- 266.03935 164.3
[M+NH4]+ 285.08045 180.0
[M+K]+ 306.00979 169.4
[M+H-H2O]+ 250.04389 153.1
[M+HCOO]- 312.04483 177.5
[M+CH3COO]- 326.06048 173.4
[M+Na-2H]- 288.02130 162.5
[M]+ 267.04608 167.7
[M]- 267.04718 167.7
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

patents stripe