CID 3003985

Nsc602914

Structural Information

Molecular Formula
C13H18N4O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=S)N
InChI
InChI=1S/C13H18N4O3S2/c1-9-4-6-10(7-5-9)22(19,20)17-8-2-3-11(17)12(18)15-16-13(14)21/h4-7,11H,2-3,8H2,1H3,(H,15,18)(H3,14,16,21)
InChIKey
OCROLJIPAHJGMO-UHFFFAOYSA-N
Compound name
[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.08203 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08931 176.8
[M+Na]+ 365.07125 181.5
[M-H]- 341.07475 180.7
[M+NH4]+ 360.11585 189.7
[M+K]+ 381.04519 176.2
[M+H-H2O]+ 325.07929 169.5
[M+HCOO]- 387.08023 187.2
[M+CH3COO]- 401.09588 210.5
[M+Na-2H]- 363.05670 175.9
[M]+ 342.08148 174.3
[M]- 342.08258 174.3
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.