CID 5384576

Nsc343970

Structural Information

Molecular Formula
C16H10ClN5OS
SMILES
C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SC(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H10ClN5OS/c17-9-5-7-10(8-6-9)18-16(23)24-15-20-14-13(21-22-15)11-3-1-2-4-12(11)19-14/h1-8H,(H,18,23)(H,19,20,22)
InChIKey
DRGOSWFMIIZHRZ-UHFFFAOYSA-N
Compound name
S-(5H-[1,2,4]triazino[5,6-b]indol-3-yl) N-(4-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.02945 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.03673 175.0
[M+Na]+ 378.01867 187.3
[M-H]- 354.02217 178.3
[M+NH4]+ 373.06327 187.2
[M+K]+ 393.99261 178.8
[M+H-H2O]+ 338.02671 166.8
[M+HCOO]- 400.02765 184.8
[M+CH3COO]- 414.04330 185.3
[M+Na-2H]- 376.00412 180.7
[M]+ 355.02890 180.0
[M]- 355.03000 180.0
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.