CID 18766058

372198-70-4

Structural Information

Molecular Formula
C8H9N3O2S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)N
InChI
InChI=1S/C8H9N3O2S/c1-5-2-3-6(11(12)13)4-7(5)10-8(9)14/h2-4H,1H3,(H3,9,10,14)
InChIKey
BOZLXCILDJZHSR-UHFFFAOYSA-N
Compound name
(2-methyl-5-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

211.04155 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.048826 139.8
[M+Na]+ 234.030768 146.2
[M-H]- 210.034274 143.3
[M+NH4]+ 229.075373 157.3
[M+K]+ 250.004708 138.7
[M+H-H2O]+ 194.038810 137.8
[M+HCOO]- 256.039751 160.6
[M+CH3COO]- 270.055401 183.5
[M+Na-2H]- 232.016216 143.8
[M]+ 211.04100142 136.5
[M]- 211.04209858 136.5
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