CID 383979

Nsc672982

Structural Information

Molecular Formula
C10H9N3O2S
SMILES
CC1C(=O)N2C3=C(C=C(C=C3S1)OC)N=N2
InChI
InChI=1S/C10H9N3O2S/c1-5-10(14)13-9-7(11-12-13)3-6(15-2)4-8(9)16-5/h3-5H,1-2H3
InChIKey
TYDVPZULUULPFA-UHFFFAOYSA-N
Compound name
6-methoxy-10-methyl-9-thia-1,2,3-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.04155 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04883 148.4
[M+Na]+ 258.03077 161.4
[M-H]- 234.03427 150.5
[M+NH4]+ 253.07537 167.9
[M+K]+ 274.00471 157.7
[M+H-H2O]+ 218.03881 141.9
[M+HCOO]- 280.03975 163.5
[M+CH3COO]- 294.05540 161.8
[M+Na-2H]- 256.01622 153.1
[M]+ 235.04100 155.4
[M]- 235.04210 155.4
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.