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]+ 210.069566 144.8
[M+Na]+ 232.051508 151.4
[M-H]- 208.055014 147.8
[M+NH4]+ 227.096113 162.7
[M+K]+ 248.025448 147.6
[M+H-H2O]+ 192.059550 138.1
[M+HCOO]- 254.060491 163.9
[M+CH3COO]- 268.076141 192.6
[M+Na-2H]- 230.036956 145.1
[M]+ 209.06174142 141.8
[M]- 209.06283858 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