CID 3037978

Nsc 33647

Structural Information

Molecular Formula
C16H20N4S2
SMILES
C1C=CC=CC1(CCC2=CC=CC=C2NC(=S)N)NC(=S)N
InChI
InChI=1S/C16H20N4S2/c17-14(21)19-13-7-3-2-6-12(13)8-11-16(20-15(18)22)9-4-1-5-10-16/h1-7,9H,8,10-11H2,(H3,17,19,21)(H3,18,20,22)
InChIKey
AJSSGGHTPSOMCU-UHFFFAOYSA-N
Compound name
[2-[2-[1-(carbamothioylamino)cyclohexa-2,4-dien-1-yl]ethyl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.11295 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12023 170.6
[M+Na]+ 355.10217 173.9
[M-H]- 331.10567 174.1
[M+NH4]+ 350.14677 184.5
[M+K]+ 371.07611 166.3
[M+H-H2O]+ 315.11021 163.0
[M+HCOO]- 377.11115 182.4
[M+CH3COO]- 391.12680 214.7
[M+Na-2H]- 353.08762 172.2
[M]+ 332.11240 165.3
[M]- 332.11350 165.3
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.