CID 3002115

Nsc669956

Structural Information

Molecular Formula
C11H10N2O2S2
SMILES
CC1C(=O)N2C3=C(C=C(C=C3S1)OC)NC2=S
InChI
InChI=1S/C11H10N2O2S2/c1-5-10(14)13-9-7(12-11(13)16)3-6(15-2)4-8(9)17-5/h3-5H,1-2H3,(H,12,16)
InChIKey
NMGKJWRJOIRGAW-UHFFFAOYSA-N
Compound name
6-methoxy-10-methyl-2-sulfanylidene-9-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.01837 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.02565 153.4
[M+Na]+ 289.00759 166.5
[M-H]- 265.01109 155.2
[M+NH4]+ 284.05219 172.7
[M+K]+ 304.98153 160.3
[M+H-H2O]+ 249.01563 149.0
[M+HCOO]- 311.01657 162.6
[M+CH3COO]- 325.03222 165.8
[M+Na-2H]- 286.99304 155.3
[M]+ 266.01782 159.4
[M]- 266.01892 159.4
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.