CID 373725

Nsc650627

Structural Information

Molecular Formula
C15H26N2O2S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCCSCCSCCCN
InChI
InChI=1S/C15H26N2O2S3/c1-14-4-6-15(7-5-14)22(18,19)17-9-3-11-21-13-12-20-10-2-8-16/h4-7,17H,2-3,8-13,16H2,1H3
InChIKey
BFODBZOTFXPUDX-UHFFFAOYSA-N
Compound name
N-[3-[2-(3-aminopropylsulfanyl)ethylsulfanyl]propyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.11563 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12291 179.9
[M+Na]+ 385.10485 183.7
[M-H]- 361.10835 179.8
[M+NH4]+ 380.14945 191.6
[M+K]+ 401.07879 174.5
[M+H-H2O]+ 345.11289 171.7
[M+HCOO]- 407.11383 185.4
[M+CH3COO]- 421.12948 215.3
[M+Na-2H]- 383.09030 179.7
[M]+ 362.11508 181.9
[M]- 362.11618 181.9
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.