CID 388519

Nsc683503

Structural Information

Molecular Formula
C13H12N4S2
SMILES
CC1=CC2=C(C=C1)N3C=NN=C3C4CSCN4C2=S
InChI
InChI=1S/C13H12N4S2/c1-8-2-3-10-9(4-8)13(18)17-7-19-5-11(17)12-15-14-6-16(10)12/h2-4,6,11H,5,7H2,1H3
InChIKey
BHGVRVDHQMPXGC-UHFFFAOYSA-N
Compound name
15-methyl-9-thia-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,14,16-pentaene-12-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05035 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05763 165.5
[M+Na]+ 311.03957 177.2
[M-H]- 287.04307 169.0
[M+NH4]+ 306.08417 183.3
[M+K]+ 327.01351 174.4
[M+H-H2O]+ 271.04761 159.3
[M+HCOO]- 333.04855 172.5
[M+CH3COO]- 347.06420 176.2
[M+Na-2H]- 309.02502 164.2
[M]+ 288.04980 166.1
[M]- 288.05090 166.1
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.