CID 3518503

Nsc637602

Structural Information

Molecular Formula
C17H13ClN6O5S
SMILES
CC1=C(SC(=N1)NC2=CC=C(C=C2)Cl)C(=O)NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H13ClN6O5S/c1-9-15(30-17(19-9)20-11-4-2-10(18)3-5-11)16(25)22-21-13-7-6-12(23(26)27)8-14(13)24(28)29/h2-8,21H,1H3,(H,19,20)(H,22,25)
InChIKey
MCHBBUWPIGISIT-UHFFFAOYSA-N
Compound name
2-(4-chloroanilino)-N'-(2,4-dinitrophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

448.03568 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.04296 197.0
[M+Na]+ 471.02490 198.9
[M-H]- 447.02840 204.9
[M+NH4]+ 466.06950 203.4
[M+K]+ 486.99884 185.5
[M+H-H2O]+ 431.03294 196.3
[M+HCOO]- 493.03388 213.9
[M+CH3COO]- 507.04953 220.9
[M+Na-2H]- 469.01035 202.8
[M]+ 448.03513 195.3
[M]- 448.03623 195.3
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