CID 3074227

155622-15-4

Structural Information

Molecular Formula
C19H25BrN2O3S2
SMILES
C1C2CC3(CC1CC(C2)(C3)C4=CC=C(C=C4)Br)CN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C19H25BrN2O3S2/c20-16-3-1-15(2-4-16)19-8-13-5-14(9-19)7-18(6-13,11-19)12-22-17(21)10-26-27(23,24)25/h1-4,13-14H,5-12H2,(H2,21,22)(H,23,24,25)
InChIKey
HNOGSWOJWKMFRG-UHFFFAOYSA-N
Compound name
1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-3-(4-bromophenyl)adamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.049 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.05628 179.5
[M+Na]+ 495.03822 182.5
[M-H]- 471.04172 176.6
[M+NH4]+ 490.08282 198.7
[M+K]+ 511.01216 172.4
[M+H-H2O]+ 455.04626 180.3
[M+HCOO]- 517.04720 175.1
[M+CH3COO]- 531.06285 186.1
[M+Na-2H]- 493.02367 194.4
[M]+ 472.04845 200.9
[M]- 472.04955 200.9
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.