CID 135485175

Nsc692380

Structural Information

Molecular Formula
C12H8N4OS
SMILES
CC1=NC2=C(C(=O)N1)SC3=NC4=CC=CC=C4N23
InChI
InChI=1S/C12H8N4OS/c1-6-13-10-9(11(17)14-6)18-12-15-7-4-2-3-5-8(7)16(10)12/h2-5H,1H3,(H,13,14,17)
InChIKey
MVNWPKYQCPZZNH-UHFFFAOYSA-N
Compound name
4-methyl-8-thia-1,3,5,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,9,11,13,15-hexaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.04187 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04915 153.8
[M+Na]+ 279.03109 170.5
[M-H]- 255.03459 156.7
[M+NH4]+ 274.07569 173.4
[M+K]+ 295.00503 164.0
[M+H-H2O]+ 239.03913 148.0
[M+HCOO]- 301.04007 170.4
[M+CH3COO]- 315.05572 167.6
[M+Na-2H]- 277.01654 158.9
[M]+ 256.04132 161.2
[M]- 256.04242 161.2
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.