CID 3003910

Nsc290696

Structural Information

Molecular Formula
C21H17N3O2S2
SMILES
C1OC2=C(O1)C=C(C=C2)CSC(=S)NC3=CC=C(C=C3)N=NC4=CC=CC=C4
InChI
InChI=1S/C21H17N3O2S2/c27-21(28-13-15-6-11-19-20(12-15)26-14-25-19)22-16-7-9-18(10-8-16)24-23-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,22,27)
InChIKey
YRGIKPSOMAKLBL-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-ylmethyl N-(4-phenyldiazenylphenyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.07623 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08351 193.7
[M+Na]+ 430.06545 201.0
[M-H]- 406.06895 207.3
[M+NH4]+ 425.11005 205.6
[M+K]+ 446.03939 196.8
[M+H-H2O]+ 390.07349 185.7
[M+HCOO]- 452.07443 210.4
[M+CH3COO]- 466.09008 204.1
[M+Na-2H]- 428.05090 198.1
[M]+ 407.07568 198.2
[M]- 407.07678 198.2
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.