CID 512477

Schembl6313838

Structural Information

Molecular Formula
C16H15N5O2S
SMILES
CC(=C)CN1CCN2C=NN=C2C3=C1C4=C(S3)C=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H15N5O2S/c1-10(2)8-19-5-6-20-9-17-18-16(20)15-14(19)12-7-11(21(22)23)3-4-13(12)24-15/h3-4,7,9H,1,5-6,8H2,2H3
InChIKey
LHYFMIFMWLPSDY-UHFFFAOYSA-N
Compound name
9-(2-methylprop-2-enyl)-13-nitro-17-thia-3,4,6,9-tetrazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

341.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10192 180.7
[M+Na]+ 364.08386 189.7
[M-H]- 340.08736 185.2
[M+NH4]+ 359.12846 194.8
[M+K]+ 380.05780 184.1
[M+H-H2O]+ 324.09190 176.6
[M+HCOO]- 386.09284 193.8
[M+CH3COO]- 400.10849 206.3
[M+Na-2H]- 362.06931 183.7
[M]+ 341.09409 180.7
[M]- 341.09519 180.7
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

patents stripe