CID 9570275

Nsc 91698

Structural Information

Molecular Formula
C10H17N5S
SMILES
CC1=C(N(C=N1)C)CC/C(=N/NC(=S)N)/C
InChI
InChI=1S/C10H17N5S/c1-7(13-14-10(11)16)4-5-9-8(2)12-6-15(9)3/h6H,4-5H2,1-3H3,(H3,11,14,16)/b13-7+
InChIKey
WGMGKKWWPHKZGK-NTUHNPAUSA-N
Compound name
[(E)-4-(3,5-dimethylimidazol-4-yl)butan-2-ylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.12047 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12775 156.0
[M+Na]+ 262.10969 163.1
[M-H]- 238.11319 158.4
[M+NH4]+ 257.15429 173.3
[M+K]+ 278.08363 160.0
[M+H-H2O]+ 222.11773 147.8
[M+HCOO]- 284.11867 175.1
[M+CH3COO]- 298.13432 201.2
[M+Na-2H]- 260.09514 155.2
[M]+ 239.11992 156.7
[M]- 239.12102 156.7
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.