CID 1549517

Allylthiourea

Structural Information

Molecular Formula
C4H8N2S
SMILES
C=CCNC(=S)N
InChI
InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
InChIKey
HTKFORQRBXIQHD-UHFFFAOYSA-N
Compound name
prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

100
References

14349
Patents

116.04082 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.048096 122.3
[M+Na]+ 139.030038 129.0
[M-H]- 115.033544 122.4
[M+NH4]+ 134.074643 144.4
[M+K]+ 155.003978 126.7
[M+H-H2O]+ 99.038080 117.1
[M+HCOO]- 161.039021 141.7
[M+CH3COO]- 175.054671 172.2
[M+Na-2H]- 137.015486 125.0
[M]+ 116.04027142 120.0
[M]- 116.04136858 120.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe