CID 135484674

Nsc696805

Structural Information

Molecular Formula
C15H21ClN4OS
SMILES
CN1C2=C(C3CCCCCCCN3C1=S)C(=O)NC(=N2)CCl
InChI
InChI=1S/C15H21ClN4OS/c1-19-13-12(14(21)18-11(9-16)17-13)10-7-5-3-2-4-6-8-20(10)15(19)22/h10H,2-9H2,1H3,(H,17,18,21)
InChIKey
VYXVBHDAUAXCIT-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.11246 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11974 200.6
[M+Na]+ 363.10168 199.3
[M-H]- 339.10518 199.2
[M+NH4]+ 358.14628 199.4
[M+K]+ 379.07562 198.4
[M+H-H2O]+ 323.10972 190.8
[M+HCOO]- 385.11066 200.0
[M+CH3COO]- 399.12631 200.5
[M+Na-2H]- 361.08713 201.2
[M]+ 340.11191 199.6
[M]- 340.11301 199.6
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.