CID 3004175

Nsc634682

Structural Information

Molecular Formula
C13H15N3S
SMILES
C1CC2CN3C4=C(CN2C1)C=CC=C4NC3=S
InChI
InChI=1S/C13H15N3S/c17-13-14-11-5-1-3-9-7-15-6-2-4-10(15)8-16(13)12(9)11/h1,3,5,10H,2,4,6-8H2,(H,14,17)
InChIKey
NBPBEZRSAWXRDP-UHFFFAOYSA-N
Compound name
3,9,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),12,14-triene-10-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.09866 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.10594 156.3
[M+Na]+ 268.08788 166.5
[M-H]- 244.09138 159.3
[M+NH4]+ 263.13248 176.2
[M+K]+ 284.06182 163.1
[M+H-H2O]+ 228.09592 150.3
[M+HCOO]- 290.09686 168.0
[M+CH3COO]- 304.11251 167.6
[M+Na-2H]- 266.07333 157.7
[M]+ 245.09811 154.9
[M]- 245.09921 154.9
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.