CID 404011

Nsc720067

Structural Information

Molecular Formula
C15H21N3O3S
SMILES
CCCCNC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N
InChI
InChI=1S/C15H21N3O3S/c1-2-3-9-18-15(21)22-12-7-5-4-6-11(12)14(20)17-10-8-13(16)19/h4-7H,2-3,8-10H2,1H3,(H2,16,19)(H,17,20)(H,18,21)
InChIKey
ZNCOMZRRICLGCN-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-butylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

323.13037 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13765 176.7
[M+Na]+ 346.11959 179.4
[M-H]- 322.12309 178.6
[M+NH4]+ 341.16419 189.7
[M+K]+ 362.09353 175.8
[M+H-H2O]+ 306.12763 168.3
[M+HCOO]- 368.12857 194.1
[M+CH3COO]- 382.14422 213.1
[M+Na-2H]- 344.10504 175.1
[M]+ 323.12982 177.8
[M]- 323.13092 177.8
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

patents stripe