CID 86665568

3-(carbamothioylamino)-4-methylbenzamide

Structural Information

Molecular Formula
C9H11N3OS
SMILES
CC1=C(C=C(C=C1)C(=O)N)NC(=S)N
InChI
InChI=1S/C9H11N3OS/c1-5-2-3-6(8(10)13)4-7(5)12-9(11)14/h2-4H,1H3,(H2,10,13)(H3,11,12,14)
InChIKey
ZSJPWJMOTFYTAB-UHFFFAOYSA-N
Compound name
3-(carbamothioylamino)-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

209.06229 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.06957 144.8
[M+Na]+ 232.05151 151.4
[M-H]- 208.05501 147.8
[M+NH4]+ 227.09611 162.7
[M+K]+ 248.02545 147.6
[M+H-H2O]+ 192.05955 138.1
[M+HCOO]- 254.06049 163.9
[M+CH3COO]- 268.07614 192.6
[M+Na-2H]- 230.03696 145.1
[M]+ 209.06174 141.8
[M]- 209.06284 141.8
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